(S)-Mandelonitrile
PubChem CID: 439767
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| Compound Synonyms | (S)-Mandelonitrile, (S)-2-Hydroxy-2-phenylacetonitrile, 28549-12-4, (-)-mandelonitrile, (S)-Benzaldehyde cyanohydrin, (2S)-2-hydroxy-2-phenylacetonitrile, (S)-(-)-mandelonitrile, l-mandelonitrile, (S)-MANDELIC ACID NITRILE, Mandelonitrile, (-)-, 2K9VO6WZ5K, (S)-Hydroxyphenylacetonitrile, (S)-(-)-2-Hydroxy-2-phenylacetonitrile, CHEBI:36941, (2S)-hydroxy(phenyl)acetonitrile, (S)-(+)-Mandelonitrile, UNII-2K9VO6WZ5K, (S)-HYDROXY(PHENYL)ACETONITRILE, MANDELONITRILE, L-, Benzeneacetonitrile, alpha-hydroxy-, (alphaS)-, SCHEMBL1820543, (2S)-hydroxy(phenyl)ethanenitrile, AKOS006278409, DB04737, (2S)-2-oxidanyl-2-phenyl-ethanenitrile, (A+/-)-2-hydroxy-2-phenyl-acetonitrile, TS-01716, DB-344947, C02615, A829461, Q27095474, BENZENEACETONITRILE, .ALPHA.-HYDROXY-, (.ALPHA.S)-, 686-184-9 |
|---|---|
| Topological Polar Surface Area | 44.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-2-phenylacetonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H7NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNICRUQPODTGRU-MRVPVSSYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.106 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.949 |
| Compound Name | (S)-Mandelonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 133.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6798299999999997 |
| Inchi | InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 |
| Smiles | C1=CC=C(C=C1)[C@@H](C#N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kamtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actinidia Kolomikta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Boronella Koniambiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Canarium Strictum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coreopsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dipteronia Dyeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Garcinia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Murraya Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Odontites Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ongokea Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Blumeana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Phalaenopsis Aphrodite (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Plectranthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Podocarpus Salignus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Prosopis Ruscifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Prunus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Psychotria Bahiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Schistostephium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Sideritis Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Siphocampylus Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Vepris Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Veratrum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Viburnum Chingii (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiriquinum (Plant) Rel Props:Source_db:cmaup_ingredients