(6R,7aS)-6-hydroxy-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one
PubChem CID: 155544552
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| Compound Synonyms | CHEMBL4538979 |
|---|---|
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7aS)-6-hydroxy-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTHMDNSUNBIFQB-GWCFXTLKSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.4 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.9 |
| Compound Name | (6R,7aS)-6-hydroxy-7a-pyridin-2-yl-6,7-dihydro-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 229.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6580334705882351 |
| Inchi | InChI=1S/C13H11NO3/c15-10-5-4-9-7-12(16)17-13(9,8-10)11-3-1-2-6-14-11/h1-7,10,15H,8H2/t10-,13-/m0/s1 |
| Smiles | C1[C@H](C=CC2=CC(=O)O[C@]21C3=CC=CC=N3)O |
| 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