2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 205788
• 分子式: C14H13NO7
• 平均质量: 307.25552
• 单一同位素质量: 307.06920176
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC(=O)O
• InChI: InChI=1S/C14H13NO7/c1-6-7-2-3-9(16)12(20)13(7)22-14(21)8(6)4-10(17)15-5-11(18)19/h2-3,16,20H,4-5H2,1H3,(H,15,17)(H,18,19)
• InChIKey: AVGNISQQLUQZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164261698
• PubChem CID: 5934006

理论计算性质

• Acid pKa: 3.1565695
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7791955
• LogD (pH = 7.4): -3.0138438
• Log P: 0.5402177
• 摩尔折射率: 73.2194 cm^3
• 极化性: 28.040377 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds