2-[({[(2,6-dichloropyridin-4-yl)carbamoyl]amino}imino)methyl]benzoic acid

• ChemBase编号: 84276
• 分子式: C14H10Cl2N4O3
• 平均质量: 353.1602
• 单一同位素质量: 352.01299556
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1c(cccc1)C(=O)O)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10Cl2N4O3/c15-11-5-9(6-12(16)19-11)18-14(23)20-17-7-8-3-1-2-4-10(8)13(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
• InChIKey: YENAPSXTOUHRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(2,6-dichloropyridin-4-yl)carbamoyl]amino}imino)methyl]benzoic acid
• IUPAC传统名: 2-[({[(2,6-dichloropyridin-4-yl)carbamoyl]amino}imino)methyl]benzoic acid
• 别名: 2-(2-{[(2,6-dichloro-4-pyridyl)amino]carbonyl}carbohydrazonoyl)benzoic acid

登记号

• MDL号: MFCD00110205
• PubChem SID: 162071392
• PubChem CID: 9582348

理论计算性质

• Acid pKa: 3.467559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0820261
• LogD (pH = 7.4): -0.27993795
• Log P: 3.1050134
• 摩尔折射率: 89.5283 cm^3
• 极化性: 32.126915 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true