3-(4-aminophenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 120747
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H11NO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H,16H2
• InChIKey: JZBZOLLJUPZBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-aminophenyl)-7-hydroxychromen-4-one
• Synonyms: 3-(4-aminophenyl)-7-hydroxy-4H-chromen-4-one

Database IDs

• PubChem SID: 162215100
• PubChem CID: 28811126

CALCULATED PROPERTIES

• Acid pKa: 6.4786606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1602077
• LogD (pH = 7.4): 1.2590115
• Log P: 2.2050772
• Molar Refractivity: 72.4215 cm^3
• Polarizability: 27.00914 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds