[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 2-chlorobenzoate
PubChem CID: 44567075
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| Compound Synonyms | CHEMBL511707 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 2-chlorobenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H13ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GGTQXJVPJDFJCR-HIFRSBDPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.918 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.48 |
| Compound Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 2-chlorobenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.05 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0396516 |
| Inchi | InChI=1S/C15H13ClO4/c16-12-4-2-1-3-11(12)14(18)20-15-6-5-10(17)9-13(15)19-8-7-15/h1-6,13H,7-9H2/t13-,15+/m1/s1 |
| Smiles | C1CO[C@H]2[C@@]1(C=CC(=O)C2)OC(=O)C3=CC=CC=C3Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Controversa (Plant) Rel Props:Source_db:cmaup_ingredients