4-(3-amino-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one

• ChemBase ID: 216635
• Molecular Formular: C18H13NO3
• Molecular Mass: 291.30072
• Monoisotopic Mass: 291.08954328
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)C)c(c2c(o1)cccc2)N
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1N)cccc2
• InChI: InChI=1S/C18H13NO3/c1-10-6-7-11-13(9-16(20)21-15(11)8-10)18-17(19)12-4-2-3-5-14(12)22-18/h2-9H,19H2,1H3
• InChIKey: HHEQEBXIOFOBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3-amino-1-benzofuran-2-yl)-7-methylchromen-2-one

Database IDs

• PubChem SID: 164272545
• PubChem CID: 8016240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.980178
• LogD (pH = 7.4): 2.980178
• Log P: 2.980178
• Molar Refractivity: 93.5615 cm^3
• Polarizability: 32.569397 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds