Molecule

ID:78946

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₅
Molecular Mass
257.67842
Exact Mass
257.04682296
Charge
0
InChI
InChI=1S/C12H8ClN5/c13-11-5-6-12(18-16-11)17-15-8-10-3-1-9(7-14)2-4-10/h1-6,8H,(H,17,18)
InChIKey
LQJRPSJQJJNRES-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)/C=N/Nc1ccc(nn1)Cl
Isomeric Smiles
n1c(ccc(n1)Cl)N/N=C/c1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
12.717265
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8747814
LogD (pH = 7.4)
2.877051
Log P
2.877946
Molar Refractivity
73.9873
Polarizability
25.62072
Polar Surface Area
73.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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