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

• ChemBase ID: 122800
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H13NO3/c1-19-15-7-6-10(9-13(15)17)12-8-11-4-2-3-5-14(11)20-16(12)18/h2-9H,17H2,1H3
• InChIKey: JMOCPCJBOVGRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217153
• PubChem CID: 952398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4589074
• LogD (pH = 7.4): 2.4647748
• Log P: 2.4648502
• Molar Refractivity: 77.1643 cm^3
• Polarizability: 29.01247 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true