Molecule

ID:42356

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃
Molecular Mass
217.65432
Exact Mass
217.04067495
Charge
0
InChI
InChI=1S/C11H8ClN3/c1-15-11(12)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
GHXQDLMAWHLJMD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nn(c1Cl)C)c1ccccc1
Isomeric Smiles
c1(c(n(nc1c1ccccc1)C)Cl)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6093235
LogD (pH = 7.4)
2.609333
Log P
2.609333
Molar Refractivity
70.2531
Polarizability
23.600977
Polar Surface Area
41.61
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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