(7aS)-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one
PubChem CID: 155522476
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| Compound Synonyms | CHEMBL4451162 |
|---|---|
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aS)-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C13H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEPZFTVFYFNITM-ZDUSSCGKSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.201 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.986 |
| Compound Name | (7aS)-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 213.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 213.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 213.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2744631999999996 |
| Inchi | InChI=1S/C13H11NO2/c15-12-9-10-5-1-3-7-13(10,16-12)11-6-2-4-8-14-11/h1-2,4-6,8-9H,3,7H2/t13-/m0/s1 |
| Smiles | C1C[C@]2(C(=CC(=O)O2)C=C1)C3=CC=CC=N3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients