3-Chloro-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID: 338719
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| Compound Synonyms | 21890-57-3, 3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione, 3-Chlorplumbagin, NSC362426, CHLOROPLUMBAGIN, SCHEMBL5174518, DTXSID60320630, NSC-362426 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCl)C=O)ccC6=O))cccc6O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H7ClO3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHPOSZYLQOYNDN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.91 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.659 |
| Synonyms | 3-chloroplumbagin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(Cl)C(=O)ccC1=O, cO |
| Compound Name | 3-Chloro-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.008 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.008 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.62 |
| 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 | -3.3180873999999996 |
| Inchi | InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
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