Molecule

ID:122458

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c13-9-4-2-1-3-8(9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
InChIKey
ORACQPYUXLBCCW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3c(Cl)cccc3)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.558862
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.11687673
LogD (pH = 7.4)
1.6132386
Log P
1.7911226
Molar Refractivity
63.9577
Polarizability
24.839935
Polar Surface Area
40.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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