Molecule

ID:45875

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c14-12(10-4-2-1-3-5-10)15-11-6-8-13-9-7-11;/h1-5,11,13H,6-9H2;1H
InChIKey
BYYIGRHFFPAECE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)OC1CCNCC1.Cl
Isomeric Smiles
C(=O)(OC1CCNCC1)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5993671
LogD (pH = 7.4)
-0.9096436
Log P
1.620481
Molar Refractivity
58.2397
Polarizability
22.909618
Polar Surface Area
38.33
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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