Molecule

ID:111006

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₅
Molecular Mass
213.66738
Exact Mass
213.07812309
Charge
0
InChI
InChI=1S/C8H11N5.ClH/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;/h1-5H,(H6,9,10,11,12,13);1H
InChIKey
FHUDRDSKZQDCBC-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccccc1)NC(=N)N.Cl
Isomeric Smiles
Cl.NC(=N)NC(=N)Nc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-4.0323963
LogD (pH = 7.4)
-2.8843133
Log P
0.72606313
Molar Refractivity
72.9064
Polarizability
18.874489
Polar Surface Area
97.78
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
References
Bioactivity
Navigation