[amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride

• ChemBase编号: 242164
• 分子式: C10H12ClN3O3S
• 平均质量: 289.73858
• 单一同位素质量: 289.02878994
• SMILES: C(=[NH2+])(SCC(=O)Nc1ccc(C(=O)O)cc1)N.[Cl-]
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSC(=[NH2+])N.[Cl-]
• InChI: InChI=1S/C10H11N3O3S.ClH/c11-10(12)17-5-8(14)13-7-3-1-6(2-4-7)9(15)16;/h1-4H,5H2,(H3,11,12)(H,13,14)(H,15,16);1H
• InChIKey: NOVXOBFQMYQKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride
• IUPAC传统名: [amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride
• 别名: amino({2-[(4-carboxyphenyl)amino]-2-oxoethyl}thio)methaniminium chloride

登记号

• MDL号: MFCD07313455
• PubChem SID: 164298074
• PubChem CID: 16248687

理论计算性质

• 质子供体: 4
• LogD (pH = 5.5): -0.9889425
• LogD (pH = 7.4): -0.97347844
• Log P: -0.9735811
• 摩尔折射率: 77.545 cm^3
• 极化性: 24.696642 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.15885
• 质子受体: 4

分子性质

理化性质

• 疏水性(logP): 0.791

产品相关信息

• 纯度: 95%