{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid|2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(...

基本信息

化学结构

分子式

C₁₀H₇N₅O₃

分子量

245.19428

精确质量

245.05488911

电荷

InChI

InChI=1S/C10H7N5O3/c16-8(17)5-14-4-2-6-9(10(14)18)13-12-7-1-3-11-15(6)7/h1-4H,5H2,(H,16,17)

InChIKey

CVQNBKUADAGRCZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1ccc2c(c1=O)nnc1n2ncc1

Isomeric Smiles

n1ccc2n1c1c(nn2)c(=O)n(cc1)CC(=O)O

计算属性

JChem

Acid pKa

2.8510735

质子受体

质子供体

LogD (pH = 5.5)

-3.5645888

LogD (pH = 7.4)

-4.458133

Log P

-0.9683026

摩尔折射率

71.5015

极化性

21.545603

极化表面积

100.69

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid {10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

IUPAC标准名

2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid 2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

别名

2-(6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid(6-Oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid

名称和标识

数据登录号

MDL号

MFCD13816220

PubChem CID

43839789

PubChem SID

162026990

数据登录号

化合物性质