Molecule

ID:14413

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)
InChIKey
CVMZADJYCGKILL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1ccccc1Cl
Isomeric Smiles
N1(C(CCC1)C(=O)O)C(=O)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
3.407314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1095705
LogD (pH = 7.4)
-1.4300386
Log P
1.97102
Molar Refractivity
63.1055
Polarizability
24.123909
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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