Molecule

ID:44714

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-9-15-11(13)7-12(16-9)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)
InChIKey
DQWLCWLYMHHQSL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(NCc2ccccc2)nc(n1)C
Isomeric Smiles
n1c(cc(nc1C)Cl)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
18.503649
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.30545
LogD (pH = 7.4)
3.3209383
Log P
3.3211393
Molar Refractivity
68.3327
Polarizability
24.804903
Polar Surface Area
37.81
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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