6-amino-2-(3,4-dimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 223115
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)N
• InChI: InChI=1S/C17H15NO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9H,18H2,1-2H3
• InChIKey: FPGYJRYVFJYCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(3,4-dimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-amino-2-(3,4-dimethoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164279025
• PubChem CID: 28475973

CALCULATED PROPERTIES

• Acid pKa: 15.7061405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8181431
• LogD (pH = 7.4): 1.8230536
• Log P: 1.8231167
• Molar Refractivity: 84.598 cm^3
• Polarizability: 31.4448 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds