Molecule

ID:44157

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClN₃O
Molecular Mass
231.63784
Exact Mass
231.01993951
Charge
0
InChI
InChI=1S/C11H6ClN3O/c12-8-5-7(6-13)11(16)15-10(8)9-3-1-2-4-14-9/h1-5H,(H,15,16)
InChIKey
HIYILHLBOOUEFD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c([nH]c1=O)c1ccccn1
Isomeric Smiles
c1cccnc1c1[nH]c(=O)c(cc1Cl)C#N
Calculated Properties
JChem
Acid pKa
5.435996
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50486517
LogD (pH = 7.4)
-0.10624885
Log P
0.6561182
Molar Refractivity
60.9693
Polarizability
22.265898
Polar Surface Area
65.78
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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