3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase ID: 640446
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: [n+]1(cc(C(=O)NCc2sc(cc2)C)ccc1)[O-]
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C12H12N2O2S/c1-9-4-5-11(17-9)7-13-12(15)10-3-2-6-14(16)8-10/h2-6,8H,7H2,1H3,(H,13,15)
• InChIKey: LUHUCFPBTZMREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• Synonyms: N-[(5-methyl-2-thienyl)methyl]nicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.650018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8529453
• LogD (pH = 7.4): 0.8529459
• Log P: 0.8529481
• Molar Refractivity: 67.7473 cm^3
• Polarizability: 24.615374 Å^3
• Polar Surface Area: 56.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -4.1
• Polar Surface Area: 56.04 Å^2
• Rotatable Bonds: 3