Molecule

ID:31035

General Information
Structure
Molecular Formula
C₁₂H₁₂ClNO
Molecular Mass
221.68278
Exact Mass
221.06074169
Charge
0
InChI
InChI=1S/C12H12ClNO/c1-7(13)12(15)11-8(2)14-10-6-4-3-5-9(10)11/h3-7,14H,1-2H3
InChIKey
COXOTSLMVCSSMG-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1c(C)[nH]c2c1cccc2)Cl
Isomeric Smiles
c1(c([nH]c2c1cccc2)C)C(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.402116
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9353247
LogD (pH = 7.4)
2.9353244
Log P
2.9353247
Molar Refractivity
61.9441
Polarizability
24.69643
Polar Surface Area
32.86
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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