Molecule

ID:127356

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3
InChIKey
DDKKBTHTVWQJQX-UHFFFAOYSA-N
Canonic Smiles
OCCNC(Cc1ccc(cc1)Cl)(C)C
Isomeric Smiles
Clc1ccc(cc1)CC(NCCO)(C)C
Calculated Properties
JChem
Acid pKa
15.601267
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.76885295
LogD (pH = 7.4)
0.14321612
Log P
2.4313502
Molar Refractivity
64.2151
Polarizability
25.301674
Polar Surface Area
32.26
Rotatable Bonds
5
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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