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

• ChemBase ID: 585022
• Molecular Formular: C19H13N3O4
• Molecular Mass: 347.32422
• Monoisotopic Mass: 347.09060591
• SMILES: c12c(coc2CCc2c1nc(c(c2c1ccc(cc1)O)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)CCc1c2c(co1)C(=O)O
• InChI: InChI=1S/C19H13N3O4/c20-7-12-15(9-1-3-10(23)4-2-9)11-5-6-14-16(17(11)22-18(12)21)13(8-26-14)19(24)25/h1-4,8,23H,5-6H2,(H2,21,22)(H,24,25)
• InChIKey: QRFBEZMZMPKQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2452707
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5982634
• LogD (pH = 7.4): -0.14254272
• Log P: 2.8789759
• Molar Refractivity: 94.5992 cm^3
• Polarizability: 36.902813 Å^3
• Polar Surface Area: 133.37 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: 3.68
• LOG S: -5.67
• Polar Surface Area: 133.37 Å^2
• Rotatable Bonds: 2