Molecule

ID:47085

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c1-9(14)10-2-4-11(5-3-10)15-12-6-7-13-8-12;/h2-5,12-13H,6-8H2,1H3;1H
InChIKey
XYGKLRXZPVLGPA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(OC2CCNC2)cc1)C.Cl
Calculated Properties
JChem
Acid pKa
16.271091
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2695189
LogD (pH = 7.4)
-1.6963835
Log P
0.9570205
Molar Refractivity
58.215
Polarizability
22.900167
Polar Surface Area
38.33
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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