Molecule

ID:30364

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄
Molecular Mass
180.5944
Exact Mass
180.02027386
Charge
0
InChI
InChI=1S/C7H5ClN4/c8-6-1-2-7(11-10-6)12-4-3-9-5-12/h1-5H
InChIKey
VAJLJRMHTTUOFQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)n1cncc1
Isomeric Smiles
n1(c2nnc(cc2)Cl)cncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5181356
LogD (pH = 7.4)
0.934477
Log P
0.9576473
Molar Refractivity
57.8924
Polarizability
16.956282
Polar Surface Area
43.6
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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