CAS 69-81-8|Carbazochrome|(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)aminourea|[(3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)amino]urea|ADRENOCHROME SEMICARBAZONE|Adreno...

基本信息

化学结构

分子式

C₁₀H₁₂N₄O₃

分子量

236.22728

精确质量

236.09094026

电荷

InChI

InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)

InChIKey

XSXCZNVKFKNLPR-UHFFFAOYSA-N

Canonic Smiles

NC(=O)N/N=C/1\C=C2C(O)CN(C2=CC1=O)C

Isomeric Smiles

CN1CC(O)C2=C/C(=N\NC(=O)N)/C(=O)C=C12

计算属性

JChem

Acid pKa

11.640178

质子受体

质子供体

LogD (pH = 5.5)

-1.2986517

LogD (pH = 7.4)

-1.2244635

Log P

-1.2234083

摩尔折射率

62.1557

极化性

22.227823

极化表面积

108.02

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

别名

CarbazochromeADRENOCHROME SEMICARBAZONEAdrenochrome monosemicarbazone3-Hydroxy-1-methyl-5,6-indolindione-5-semicarbazone卡巴克络2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxoindol-5-ylidene)-hydrazinecarboxamideAdrenochrome semicarbazone肾上腺色素缩氨脲NSC 73742

IUPAC传统名

(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)aminourea [(5E)-3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene]aminourea

IUPAC标准名

[(3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)amino]urea {[(5E)-3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea

名称和标识

数据登录号

CAS号

EC号

PubChem SID

MDL号

PubChem CID