Molecule

ID:10932

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)7-9-13-8-3-5-10-4-1-2-6-11(10)13;/h1-2,4,6H,3,5,7-9H2,(H,14,15);1H
InChIKey
XEMQCFYEGQPUCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCCc2c1cccc2.Cl
Isomeric Smiles
N1(c2c(CCC1)cccc2)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.710106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2450399
LogD (pH = 7.4)
-0.25477245
Log P
1.3858663
Molar Refractivity
59.1812
Polarizability
22.221651
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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