Molecule

ID:40482

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
QUYJIVOXWJTSHH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(nn(c1Cl)C)c1ccccc1
Isomeric Smiles
c1(c(nn(c1Cl)C)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.525182
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3108723
LogD (pH = 7.4)
2.3108842
Log P
2.3108845
Molar Refractivity
74.9343
Polarizability
25.501589
Polar Surface Area
34.89
Rotatable Bonds
2
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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