3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 3815
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1ccc2c(=O)c(coc2c1)c1ccc(O)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
• InChIKey: LNIQZRIHAMVRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: @isoformononetin
• Synonyms: Isoformononetin

Database IDs

• PubChem SID: 46505359; 160967252
• PubChem CID: 3764

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.963236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8761833
• LogD (pH = 7.4): 2.8646936
• Log P: 2.8763318
• Molar Refractivity: 74.1843 cm^3
• Polarizability: 28.388075 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -3.83
• Solubility (Water): 3.96e-02 g/l

DETAILS

DrugBank - DB04202

Drug information: experimental