Peniisocoumarin D
PubChem CID: 139590014
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| Compound Synonyms | Peniisocoumarin D, 3-[(2R)-3-chloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one, 3-((2R)-3-chloro-2-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one, CHEMBL4163690, CHEBI:209620 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-3-chloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H13ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFFGPZNMSGJRRP-MRVPVSSYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.941 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.14 |
| Compound Name | Peniisocoumarin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.045 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4676826842105255 |
| Inchi | InChI=1S/C13H13ClO5/c1-18-9-2-7-3-10(4-8(15)6-14)19-13(17)12(7)11(16)5-9/h2-3,5,8,15-16H,4,6H2,1H3/t8-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)C=C(OC2=O)C[C@H](CCl)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients