Molecule

ID:123615

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)11-7-4-8-13(11)9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,14,15);1H
InChIKey
ZNWHWMURQWRKED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1Cc1ccccc1.Cl
Isomeric Smiles
N1(C(C(=O)O)CCC1)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
1.7706813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.720104
LogD (pH = 7.4)
-0.7206816
Log P
-0.7200758
Molar Refractivity
57.9716
Polarizability
22.680548
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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