4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 191930
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)N
• Canonical SMILES: NC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C10H12N2O3/c11-9(14)7-8(13)5-3-1-2-4-6(5)12-10(7)15/h1-4H2,(H2,11,14)(H2,12,13,15)
• InChIKey: DOYOCNQSWRUGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164247840
• PubChem CID: 54682391

CALCULATED PROPERTIES

• Acid pKa: 7.767076
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.65539366
• LogD (pH = 7.4): -0.80818504
• Log P: -0.65305203
• Molar Refractivity: 55.258 cm^3
• Polarizability: 20.31149 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds