5-Hydroxy-6-methoxychromen-2-one
PubChem CID: 71440520
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6O))ccc=O)o6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | CIWXNUFLRXYBQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | floribin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5-Hydroxy-6-methoxychromen-2-one |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| 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 |
| Inchi | InChI=1S/C10H8O4/c1-13-8-4-3-7-6(10(8)12)2-5-9(11)14-7/h2-5,12H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)OC(=O)C=C2)O |
| 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 Fraxinus Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114