Molecule

ID:77258

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅
Molecular Mass
209.63562
Exact Mass
209.04682296
Charge
0
InChI
InChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)11-8-12-7(10)13-14-8/h1-4,8,11H,(H2,10,12)
InChIKey
WUEWFHXUMTZCFR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC1N=NC(=N1)N
Isomeric Smiles
N1=C(N=NC1Nc1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
7.1267333
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9437755
LogD (pH = 7.4)
1.4957347
Log P
1.9543929
Molar Refractivity
54.5727
Polarizability
19.898167
Polar Surface Area
75.13
Rotatable Bonds
2
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