Molecule

ID:131318

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1
InChIKey
NEDMOHHWRPHBAL-MERQFXBCSA-N
Canonic Smiles
O=C([C@@H]1CCCN1)OCc1ccccc1.Cl
Isomeric Smiles
c1ccc(cc1)COC(=O)[C@@H]1CCCN1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16295876
LogD (pH = 7.4)
1.4450895
Log P
1.7732258
Molar Refractivity
57.446
Polarizability
22.933678
Polar Surface Area
38.33
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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