Molecule

ID:17138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₂
Molecular Mass
253.72464
Exact Mass
253.08695644
Charge
0
InChI
InChI=1S/C13H16ClNO2/c14-12-3-1-10(2-4-12)9-15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKey
FCNZWHCTMHUWMT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccc(cc1)Cl
Isomeric Smiles
N1(Cc2ccc(cc2)Cl)CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9070754
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13465741
LogD (pH = 7.4)
-0.16619621
Log P
-0.12963295
Molar Refractivity
67.7874
Polarizability
26.398172
Polar Surface Area
40.54
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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