Molecule

ID:33831

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₃
Molecular Mass
141.55836
Exact Mass
141.00937482
Charge
0
InChI
InChI=1S/C5H4ClN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
InChIKey
ZEFWSTXCHGXTJA-UHFFFAOYSA-N
Canonic Smiles
Clc1cn(nc1)CC#N
Isomeric Smiles
n1n(cc(c1)Cl)CC#N
Calculated Properties
JChem
Acid pKa
11.601213
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.54107153
LogD (pH = 7.4)
0.5410553
Log P
0.54108274
Molar Refractivity
44.8301
Polarizability
12.643002
Polar Surface Area
41.61
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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