2-amino-3-cyano-4-(1H-imidazol-4-yl)-5H,6H-furo[2,3-h]quinoline-9-carboxylic acid

• ChemBase ID: 324212
• Molecular Formular: C16H11N5O3
• Molecular Mass: 321.29024
• Monoisotopic Mass: 321.08618924
• SMILES: c12c(coc2CCc2c1nc(c(c2c1nc[nH]c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1nc[nH]c1)CCc1c2c(co1)C(=O)O
• InChI: InChI=1S/C16H11N5O3/c17-3-8-12(10-4-19-6-20-10)7-1-2-11-13(14(7)21-15(8)18)9(5-24-11)16(22)23/h4-6H,1-2H2,(H2,18,21)(H,19,20)(H,22,23)
• InChIKey: DLHQNRVBQWPXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-cyano-4-(1H-imidazol-4-yl)-5H,6H-furo[2,3-h]quinoline-9-carboxylic acid
• IUPAC Traditional name: 2-amino-3-cyano-4-(1H-imidazol-4-yl)-5H,6H-furo[2,3-h]quinoline-9-carboxylic acid
• Synonyms: 2-amino-3-cyano-4-(1H-imidazol-4-yl)-5,6-dihydrofuro[2,3-h]quinoline-9-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2303653
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17670083
• LogD (pH = 7.4): -1.1725702
• Log P: 0.28516236
• Molar Refractivity: 85.2011 cm^3
• Polarizability: 33.134605 Å^3
• Polar Surface Area: 141.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.02
• LOG S: -5.5
• Polar Surface Area: 141.82 Å^2
• Rotatable Bonds: 2