3-(4-chlorophenyl)quinoxaline-5-carboxamide

• ChemBase ID: 3181
• Molecular Formular: C15H10ClN3O
• Molecular Mass: 283.7124
• Monoisotopic Mass: 283.05123964
• SMILES: c1cc2c(c(c1)C(=O)N)nc(cn2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cnc2c(n1)c(ccc2)C(=O)N
• InChI: InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
• InChIKey: FLYGLPYJEQPCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)quinoxaline-5-carboxamide
• IUPAC Traditional name: C15H10ClN3O
• Synonyms: 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

Database IDs

• PubChem SID: 46505127; 160966625
• PubChem CID: 657038

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7868369
• LogD (pH = 7.4): 2.786839
• Log P: 2.786839
• Molar Refractivity: 76.0978 cm^3
• Polarizability: 31.722546 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -4.38
• Solubility (Water): 1.19e-02 g/l

DETAILS

DrugBank - DB03509

Drug information: experimental