2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid

• ChemBase编号: 4687
• 分子式: C17H13NO7
• 平均质量: 343.28762
• 单一同位素质量: 343.06920176
• SMILES: OC(=O)COc1cc2c(cc1)c1c(/C/2=N\O)cc(cc1)OCC(=O)O
• Canonical SMILES: O/N=C/1\c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2
• InChI: InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)
• InChIKey: VOKATEXROYSXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid
• IUPAC传统名: {[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)fluoren-2-yl]oxy}acetic acid
• 别名: 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID

登记号

• PubChem SID: 160968119; 99443505
• PubChem CID: 3506204

理论计算性质

JChem

• Acid pKa: 2.9570634
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7129562
• LogD (pH = 7.4): -5.294165
• Log P: 1.5694575
• 摩尔折射率: 84.629 cm^3
• 极化性: 33.582794 Å^3
• 极化表面积: 125.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.47
• LOG S: -3.62
• 溶解度: 8.29e-02 g/l

详细说明

DrugBank - DB07034

Drug information: experimental