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

• ChemBase ID: 838005
• Molecular Formular: C18H13N3O5
• Molecular Mass: 351.31292
• Monoisotopic Mass: 351.08552053
• SMILES: c12c(coc2CCc2c1nc(c(c2c1oc(cc1)CO)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CCc1c2c(co1)C(=O)O
• InChI: InChI=1S/C18H13N3O5/c19-5-10-14(13-3-1-8(6-22)26-13)9-2-4-12-15(16(9)21-17(10)20)11(7-25-12)18(23)24/h1,3,7,22H,2,4,6H2,(H2,20,21)(H,23,24)
• InChIKey: MRIIKUOGBZWXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2407684
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.11514554
• LogD (pH = 7.4): -1.6099477
• Log P: 1.3954391
• Molar Refractivity: 91.7026 cm^3
• Polarizability: 35.659546 Å^3
• Polar Surface Area: 146.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.59
• LOG S: -5.35
• Polar Surface Area: 146.51 Å^2
• Rotatable Bonds: 3