Molecule

ID:15843

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-4-6(3-7)5(2)9-8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
InChIKey
LPMQZRJFDBYDEM-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)n[nH]c1C.Cl.Cl
Isomeric Smiles
c1(c(n[nH]c1C)C)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.051657
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.197184
LogD (pH = 7.4)
-1.9623891
Log P
-0.26587027
Molar Refractivity
37.96
Polarizability
14.021697
Polar Surface Area
54.7
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