Molecule

ID:124212

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄
Molecular Mass
180.5944
Exact Mass
180.02027386
Charge
0
InChI
InChI=1S/C7H5ClN4/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H,10,11,12)
InChIKey
DWOKDZBWMQJAGA-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(n1)c1cccnc1
Isomeric Smiles
n1c([nH]nc1Cl)c1cnccc1
Calculated Properties
JChem
Acid pKa
7.9169607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2933323
LogD (pH = 7.4)
1.1942993
Log P
1.3065584
Molar Refractivity
57.3628
Polarizability
17.659325
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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