Molecule

ID:54940

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₃
Molecular Mass
143.57424
Exact Mass
143.02502489
Charge
0
InChI
InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
InChIKey
NPTGVVKPLWFPPX-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)C)Cl)N
Calculated Properties
JChem
Acid pKa
16.36439
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83609575
LogD (pH = 7.4)
0.8549418
Log P
0.85518754
Molar Refractivity
37.8263
Polarizability
13.432307
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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