4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 190361
• Molecular Formular: C14H18ClN3O4
• Molecular Mass: 327.76342
• Monoisotopic Mass: 327.09858375
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2.Cl
• InChI: InChI=1S/C14H17N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h1-4,15,18H,5-8H2,(H,16,20)(H2,17,19,21);1H
• InChIKey: GKNJMTWONGJIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1H-quinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164246271
• PubChem CID: 54736675

CALCULATED PROPERTIES

• Acid pKa: 6.3479443
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.7513175
• LogD (pH = 7.4): -2.9736917
• Log P: -2.9731193
• Molar Refractivity: 78.9814 cm^3
• Polarizability: 29.371288 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds