7,7-dimethyl-2-oxo-1H,2H,5H,7H,8H-thiopyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase编号: 194822
• 分子式: C11H13NO3S
• 平均质量: 239.29082
• 单一同位素质量: 239.06161428
• SMILES: c1(c(=O)[nH]c2c(c1)CSC(C2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CSC(Cc2[nH]c1=O)(C)C
• InChI: InChI=1S/C11H13NO3S/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(13)12-8/h3H,4-5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: XWQIFUQBFLJTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-oxo-1H,2H,5H,7H,8H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
• IUPAC传统名: 7,7-dimethyl-2-oxo-1H,5H,8H-thiopyrano[4,3-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164250732
• PubChem CID: 906953

理论计算性质

• Acid pKa: 4.108338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0811975
• LogD (pH = 7.4): -2.7691605
• Log P: 0.32459107
• 摩尔折射率: 64.0274 cm^3
• 极化性: 23.879095 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 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