2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate

• ChemBase编号: 2587
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cc(F)ccc1[O-])C(=[NH2+])N
• Canonical SMILES: Fc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
• InChI: InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
• InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzenolate
• 别名: CRA_1802

登记号

• PubChem SID: 160966036; 46508382
• PubChem CID: 10869340

理论计算性质

JChem

• Acid pKa: 8.398023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.31713074
• LogD (pH = 7.4): 0.7401659
• Log P: 1.6436809
• 摩尔折射率: 105.2902 cm^3
• 极化性: 28.86742 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.47
• LOG S: -3.91
• 溶解度: 4.02e-02 g/l

详细说明

DrugBank - DB02875

Drug information: experimental