Molecule

ID:53178

General Information
Structure
Molecular Formula
C₅H₂ClN₃
Molecular Mass
139.54248
Exact Mass
138.99372476
Charge
0
InChI
InChI=1S/C5H2ClN3/c6-5-2-1-4(3-7)8-9-5/h1-2H
InChIKey
YMUOLGNUZURDEW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)C#N
Isomeric Smiles
c1(ccc(nn1)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8419718
LogD (pH = 7.4)
0.8419718
Log P
0.8419718
Molar Refractivity
34.9801
Polarizability
12.4058275
Polar Surface Area
49.57
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
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References
Bioactivity
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