2-[4-(4-carbamoylpyridin-2-yl)phenyl]acetic acid

• ChemBase ID: 648048
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(c1cc(ncc1)c1ccc(CC(=O)O)cc1)N
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C14H12N2O3/c15-14(19)11-5-6-16-12(8-11)10-3-1-9(2-4-10)7-13(17)18/h1-6,8H,7H2,(H2,15,19)(H,17,18)
• InChIKey: UOUSFPHZUHRROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-carbamoylpyridin-2-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-carbamoylpyridin-2-yl)phenyl]acetic acid
• Synonyms: {4-[4-(aminocarbonyl)pyridin-2-yl]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0320816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2696592
• LogD (pH = 7.4): -1.9026494
• Log P: 1.0001118
• Molar Refractivity: 69.0513 cm^3
• Polarizability: 27.398787 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -1.85
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4