Molecule

ID:71942

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₄
Molecular Mass
168.5837
Exact Mass
168.02027386
Charge
0
InChI
InChI=1S/C6H5ClN4/c7-4-5-9-6-8-2-1-3-11(6)10-5/h1-3H,4H2
InChIKey
BPBNRYMWALIGJD-UHFFFAOYSA-N
Canonic Smiles
ClCc1nn2c(n1)nccc2
Isomeric Smiles
c1ccn2c(n1)nc(n2)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4792142
LogD (pH = 7.4)
1.4792144
Log P
1.4792144
Molar Refractivity
52.9825
Polarizability
15.265716
Polar Surface Area
43.08
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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