Molecule

ID:58086

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₄
Molecular Mass
168.5837
Exact Mass
168.02027386
Charge
0
InChI
InChI=1S/C6H5ClN4/c1-4-8-9-6-3-2-5(7)10-11(4)6/h2-3H,1H3
InChIKey
NHLQOVMOYMLRHE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)c(C)nn2
Isomeric Smiles
n12c(nnc2C)ccc(n1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6396128
LogD (pH = 7.4)
0.6398051
Log P
0.6398075
Molar Refractivity
54.2966
Polarizability
15.307279
Polar Surface Area
43.08
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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