6,7-dihydroxy-4-{[(2-methylphenyl)amino]methyl}-2H-chromen-2-one

• ChemBase ID: 204853
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c12c(c(cc(=O)o1)CNc1c(C)cccc1)cc(c(c2)O)O
• Canonical SMILES: O=c1cc(CNc2ccccc2C)c2c(o1)cc(c(c2)O)O
• InChI: InChI=1S/C17H15NO4/c1-10-4-2-3-5-13(10)18-9-11-6-17(21)22-16-8-15(20)14(19)7-12(11)16/h2-8,18-20H,9H2,1H3
• InChIKey: IWACZFRJCDOCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-4-{[(2-methylphenyl)amino]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dihydroxy-4-{[(2-methylphenyl)amino]methyl}chromen-2-one

Database IDs

• PubChem SID: 164260763
• PubChem CID: 5575297

CALCULATED PROPERTIES

• Acid pKa: 7.82466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6555593
• LogD (pH = 7.4): 2.5351698
• Log P: 2.672875
• Molar Refractivity: 84.5988 cm^3
• Polarizability: 31.252861 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds