Molecule

ID:79752

General Information
Structure
Molecular Formula
C₁₆H₁₆ClNO₂
Molecular Mass
289.75674
Exact Mass
289.08695644
Charge
0
InChI
InChI=1S/C16H16NO2.ClH/c1-13-4-3-10-17(12-13)11-9-16(18)14-5-7-15(19-2)8-6-14;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKey
ZHCHAVDUXZBIQK-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)C.[Cl-]
Isomeric Smiles
[n+]1(cc(ccc1)C)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
Calculated Properties
JChem
Acid pKa
12.878145
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.146993
LogD (pH = 7.4)
-1.1469933
Log P
-1.146993
Molar Refractivity
76.3858
Polarizability
28.973238
Polar Surface Area
30.18
Rotatable Bonds
4
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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