Molecule

ID:14825

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)6-3-7-13-8-10-4-1-2-5-11(10)9-13;/h1-2,4-5H,3,6-9H2,(H,14,15);1H
InChIKey
HYNZDXUIQRYVKD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1Cc2c(C1)cccc2.Cl
Isomeric Smiles
c12c(CN(C1)CCCC(=O)O)cccc2.Cl
Calculated Properties
JChem
Acid pKa
4.139337
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0615404
LogD (pH = 7.4)
-1.0732843
Log P
-1.0518407
Molar Refractivity
58.6943
Polarizability
22.67562
Polar Surface Area
40.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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