Molecule

ID:50874

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂N₃
Molecular Mass
210.10422
Exact Mass
209.04865279
Charge
0
InChI
InChI=1S/C7H11N3.2ClH/c1-5-3-6(2)10-7(4-8)9-5;;/h3H,4,8H2,1-2H3;2*1H
InChIKey
PPWGLUJEIDHAGT-UHFFFAOYSA-N
Canonic Smiles
NCc1nc(C)cc(n1)C.Cl.Cl
Isomeric Smiles
n1c(nc(cc1C)C)CN.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1439884
LogD (pH = 7.4)
-0.45022562
Log P
0.046685293
Molar Refractivity
39.8894
Polarizability
15.429368
Polar Surface Area
51.8
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