8-Hydroxycoumarin
PubChem CID: 122783
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| Compound Synonyms | 8-Hydroxycoumarin, 2442-31-1, 8-Hydroxy-2H-chromen-2-one, 8-hydroxychromen-2-one, 2H-1-Benzopyran-2-one, 8-hydroxy-, UNII-854P936B10, COUMARIN, 8-HYDROXY-, 854P936B10, DTXSID50873761, 8CM, 8-Hydroxy Coumarin, 8-Hydroxy-2H-1-benzopyran-2-one, 8-HYDROXY-2H-CHROMENE-2-ONE, CHEMBL389988, SCHEMBL1366927, 8-Hydroxy-2H-chromen-2-one #, DTXCID601011985, CS-B1326, AKOS022636326, CS-13458, DA-50017, HY-21509, PD157915, F19924, Q27269592 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cO)ccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-hydroxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H6O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPTUTXWBBUARQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.094 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.177 |
| Synonyms | 8-oh-coumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 8-Hydroxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 162.14 |
| 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 | -1.3737594666666668 |
| Inchi | InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H |
| Smiles | C1=CC2=C(C(=C1)O)OC(=O)C=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all