Molecule

ID:83071

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2
InChIKey
WMISMJBLVOHZDE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCCC1
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2314944
LogD (pH = 7.4)
3.2315977
Log P
3.231599
Molar Refractivity
65.5996
Polarizability
25.771431
Polar Surface Area
29.02
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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