Molecule

ID:17137

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₂
Molecular Mass
253.72464
Exact Mass
253.08695644
Charge
0
InChI
InChI=1S/C13H16ClNO2/c14-12-4-2-1-3-11(12)9-15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKey
IWGYNCJBXZCOMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccccc1Cl
Isomeric Smiles
N1(Cc2c(cccc2)Cl)CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7550898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13642505
LogD (pH = 7.4)
-0.16906081
Log P
-0.13317189
Molar Refractivity
67.7874
Polarizability
26.402664
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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