3-(4-aminophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 183326
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H13NO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,17H2,1H3
• InChIKey: QCHJLRXHQOAYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-aminophenyl)-7-hydroxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164239236
• PubChem CID: 5420858

CALCULATED PROPERTIES

• Acid pKa: 6.470162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3614523
• LogD (pH = 7.4): 1.4539895
• Log P: 2.4071498
• Molar Refractivity: 78.2406 cm^3
• Polarizability: 28.84974 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