Molecule

ID:14917

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2,(H,14,15);1H
InChIKey
YSRMMTTWXDLPCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)N1CCCC1.Cl
Isomeric Smiles
C(c1ccccc1)(N1CCCC1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.6447494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.72017455
LogD (pH = 7.4)
-0.72077215
Log P
-0.72015804
Molar Refractivity
57.9716
Polarizability
22.67863
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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