4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 192180
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C12H16N2O4/c15-6-5-13-11(17)9-10(16)7-3-1-2-4-8(7)14-12(9)18/h15H,1-6H2,(H,13,17)(H2,14,16,18)
• InChIKey: HJJOOFSNWXOOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248090
• PubChem CID: 54676280

CALCULATED PROPERTIES

• Acid pKa: 7.7455034
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1219395
• LogD (pH = 7.4): -1.2812048
• Log P: -1.119478
• Molar Refractivity: 66.447 cm^3
• Polarizability: 24.635761 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds