2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
PubChem CID: 156013991
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4635140, BDBM50541369 |
|---|---|
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT38 |
| Xlogp | 1.8 |
| Molecular Formula | C14H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAXKEWRSGLPYPB-ZETCQYMHSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.446 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.149 |
| Compound Name | 2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8746482222222225 |
| Inchi | InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3/t7-/m0/s1 |
| Smiles | C[C@@H](C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients