Molecule

ID:55880

General Information
Structure
MolImage
Molecular Formula
C₃H₉Cl₂N₅
Molecular Mass
186.04306
Exact Mass
185.02350067
Charge
0
InChI
InChI=1S/C3H7N5.2ClH/c4-1-2-6-3(5)8-7-2;;/h1,4H2,(H3,5,6,7,8);2*1H
InChIKey
JJDDKKBACSMESB-UHFFFAOYSA-N
Canonic Smiles
NCc1[nH]nc(n1)N.Cl.Cl
Isomeric Smiles
n1c(n[nH]c1CN)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.430582
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.7223053
LogD (pH = 7.4)
-2.0278332
Log P
-1.3602948
Molar Refractivity
31.3663
Polarizability
10.804718
Polar Surface Area
93.61
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