Molecule

ID:50994

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClN₃
Molecular Mass
177.59046
Exact Mass
177.00937482
Charge
0
InChI
InChI=1S/C8H4ClN3/c9-7-3-6(4-10)5-12-2-1-11-8(7)12/h1-3,5H
InChIKey
JSEQQZJYPWBOAZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c2n(c1)ccn2
Isomeric Smiles
n12c(c(cc(c1)C#N)Cl)ncc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9645776
LogD (pH = 7.4)
1.2150029
Log P
1.2196903
Molar Refractivity
46.4628
Polarizability
17.049992
Polar Surface Area
41.09
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
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Molecule Details
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References
Bioactivity
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