Clavatol
PubChem CID: 3083634
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| Compound Synonyms | Clavatol, Clavatol (phenone), 577-45-7, 1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone, NY65Z5RZ3T, Ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-, UNII-NY65Z5RZ3T, Acetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-, 2',4'-dihydroxy-3',5'-dimethylacetophenone, 1-(2,4-Dihydroxy-3,5-dimethyl-phenyl)-ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)ethan-1-one, DTXSID30973293, CHEBI:188925, AKOS022640525, BS-1025 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)cccC)ccc6O))C))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMZNYVFIWCPUAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -1.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.302 |
| Synonyms | clavatol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Clavatol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.606197061538462 |
| Inchi | InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1O)C)O)C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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