Molecule

ID:41582

General Information
Structure
Molecular Formula
C₁₂H₈ClN₃
Molecular Mass
229.66502
Exact Mass
229.04067495
Charge
0
InChI
InChI=1S/C12H8ClN3/c13-12-7-6-11(15-16-12)10(8-14)9-4-2-1-3-5-9/h1-7,10H
InChIKey
AVFQUMVXIBTANI-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)c1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1C(c1ccccc1)C#N)Cl
Calculated Properties
JChem
Acid pKa
10.677297
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3583598
LogD (pH = 7.4)
2.358134
Log P
2.358363
Molar Refractivity
64.2149
Polarizability
23.606531
Polar Surface Area
49.57
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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