Molecule

ID:48418

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-16(9-10-5-3-2-4-6-10)12-8-14-7-11(13)15-12/h2-8H,9H2,1H3
InChIKey
BALCWIMZLMCMPT-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)N(Cc1ccccc1)C
Isomeric Smiles
n1c(N(Cc2ccccc2)C)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7890952
LogD (pH = 7.4)
2.7890973
Log P
2.7890973
Molar Refractivity
66.965
Polarizability
24.894253
Polar Surface Area
29.02
Rotatable Bonds
3
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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