3-(4-amino-2-methylphenyl)-2H-chromen-2-one

• ChemBase ID: 121638
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H13NO2/c1-10-8-12(17)6-7-13(10)14-9-11-4-2-3-5-15(11)19-16(14)18/h2-9H,17H2,1H3
• InChIKey: QOOIOAQDDXPZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-2-methylphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-amino-2-methylphenyl)chromen-2-one
• Synonyms: 3-(4-amino-2-methylphenyl)-2H-chromen-2-one

Database IDs

• PubChem SID: 162215991
• PubChem CID: 776819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.13223
• LogD (pH = 7.4): 3.135896
• Log P: 3.135943
• Molar Refractivity: 75.7423 cm^3
• Polarizability: 28.267084 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds