(2S)-7-(iodomethyl)-2-phenyl-6-(trifluoromethyl)-4-oxa-1-azabicyclo[4.2.0]octan-5-one
PubChem CID: 56605412
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-(iodomethyl)-2-phenyl-6-(trifluoromethyl)-4-oxa-1-azabicyclo[4.2.0]octan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C14H13F3INO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQIBTXOQUDOMHI-QWKFWESOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.49 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.946 |
| Compound Name | (2S)-7-(iodomethyl)-2-phenyl-6-(trifluoromethyl)-4-oxa-1-azabicyclo[4.2.0]octan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.994 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.994 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 411.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.664326771428571 |
| Inchi | InChI=1S/C14H13F3INO2/c15-14(16,17)13-10(6-18)7-19(13)11(8-21-12(13)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-,13?/m1/s1 |
| Smiles | C1[C@@H](N2CC(C2(C(=O)O1)C(F)(F)F)CI)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients