N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide

• ChemBase ID: 224887
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c1(C(=O)Nc2c(C(=O)N)cccc2)c(c2c(nc1)cccc2)O
• Canonical SMILES: O=C(c1cnc2c(c1O)cccc2)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C17H13N3O3/c18-16(22)11-6-2-4-8-14(11)20-17(23)12-9-19-13-7-3-1-5-10(13)15(12)21/h1-9H,(H2,18,22)(H,19,21)(H,20,23)
• InChIKey: NSBFJNSMTCDZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide
• IUPAC Traditional name: N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide

Database IDs

• PubChem SID: 164280797
• PubChem CID: 43853609

CALCULATED PROPERTIES

• Acid pKa: 8.645908
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4194708
• LogD (pH = 7.4): 2.3964438
• Log P: 2.4198604
• Molar Refractivity: 86.5721 cm^3
• Polarizability: 32.989166 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds