5-O-Demethylancistroquinone C
PubChem CID: 57400773
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| Compound Synonyms | 5-O-Demethylancistroquinone C, 27167-27-7, CHEMBL1915228 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8-dihydroxy-7-methoxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRYVMTSEJKQQKR-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.392 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.352 |
| Compound Name | 5-O-Demethylancistroquinone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 234.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6527598705882354 |
| Inchi | InChI=1S/C12H10O5/c1-5-9(13)6-3-4-7(17-2)11(15)8(6)12(16)10(5)14/h3-4,13,15H,1-2H3 |
| Smiles | CC1=C(C2=C(C(=C(C=C2)OC)O)C(=O)C1=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients