Molecule

ID:114234

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₄
Molecular Mass
256.69036
Exact Mass
256.05157399
Charge
0
InChI
InChI=1S/C13H9ClN4/c14-13-6-5-12(16-17-13)10-1-3-11(4-2-10)18-8-7-15-9-18/h1-9H
InChIKey
YRIXTQJMJFOLTK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1ccc(cc1)n1cncc1
Isomeric Smiles
n1(cncc1)c1ccc(c2nnc(cc2)Cl)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.94966
LogD (pH = 7.4)
1.5527239
Log P
1.5907
Molar Refractivity
82.3431
Polarizability
28.5318
Polar Surface Area
43.6
Rotatable Bonds
2
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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