Molecule

ID:121492

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄
Molecular Mass
194.62098
Exact Mass
194.03592392
Charge
0
InChI
InChI=1S/C8H7ClN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
ZZDNYRLLRFJEDN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.496046
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4546938
LogD (pH = 7.4)
2.4640474
Log P
2.4642022
Molar Refractivity
63.3091
Polarizability
19.53868
Polar Surface Area
67.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation