Molecule

ID:113411

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-9-7-11(13)16-12(15-9)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)
InChIKey
CXCLPGFYAWUDEC-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(NCc2ccccc2)nc(c1)Cl
Isomeric Smiles
n1c(nc(cc1Cl)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.466091
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8702958
LogD (pH = 7.4)
2.8812234
Log P
2.8813648
Molar Refractivity
67.9323
Polarizability
24.807396
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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