3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid

• ChemBase编号: 184521
• 分子式: C13H16N2O9
• 平均质量: 344.27414
• 单一同位素质量: 344.0855801
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1
• Canonical SMILES: OCC1OC(Nc2cc(cc(c2)C(=O)O)[N+](=O)[O-])C(C(C1O)O)O
• InChI: InChI=1S/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)
• InChIKey: OMJDAMXBZQGOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid
• IUPAC传统名: 3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid

登记号

• PubChem SID: 164240431
• PubChem CID: 3098013

理论计算性质

• Acid pKa: 4.3735547
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -2.526407
• LogD (pH = 7.4): -4.2786636
• Log P: -1.3703711
• 摩尔折射率: 78.4948 cm^3
• 极化性: 29.572268 Å^3
• 极化表面积: 185.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds