Molecule

ID:117919

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄
Molecular Mass
244.67966
Exact Mass
244.05157399
Charge
0
InChI
InChI=1S/C12H9ClN4/c1-8-10-7-14-17(9-5-3-2-4-6-9)11(10)12(13)16-15-8/h2-7H,1H3
InChIKey
RRUMUCVWQIBJNG-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c2c1n(nc2)c1ccccc1)C
Isomeric Smiles
c12n(ncc1c(nnc2Cl)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.831816
LogD (pH = 7.4)
1.8360378
Log P
1.8360919
Molar Refractivity
68.9114
Polarizability
26.867302
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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