Molecule

ID:114330

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃
Molecular Mass
191.61704
Exact Mass
191.02502489
Charge
0
InChI
InChI=1S/C9H6ClN3/c10-9-5-8(12-6-13-9)7-1-3-11-4-2-7/h1-6H
InChIKey
WJPIABLRIGFPBF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)c1ccncc1
Isomeric Smiles
c1c(ncnc1Cl)c1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6763129
LogD (pH = 7.4)
1.6891932
Log P
1.6893606
Molar Refractivity
51.1957
Polarizability
20.523201
Polar Surface Area
38.67
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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