6,7-dihydroxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 119767
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)O)c1ccccc1
• Canonical SMILES: O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O
• InChI: InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
• InChIKey: TZRNJQYCOSMOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: nordalbergin
• Synonyms: 6,7-dihydroxy-4-phenyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162108224
• PubChem CID: 5320203

CALCULATED PROPERTIES

• Acid pKa: 7.7998123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.607271
• LogD (pH = 7.4): 2.4650633
• Log P: 2.6094275
• Molar Refractivity: 79.0631 cm^3
• Polarizability: 26.494635 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds