Molecule

ID:79747

General Information
Structure
Molecular Formula
C₁₆H₁₆ClNO
Molecular Mass
273.75734
Exact Mass
273.09204182
Charge
0
InChI
InChI=1S/C16H16NO.ClH/c1-2-14-6-8-15(9-7-14)16(18)10-13-17-11-4-3-5-12-17;/h3-13H,2H2,1H3;1H/q+1;/p-1
InChIKey
IIOCLQBPOXLXFM-UHFFFAOYSA-M
Canonic Smiles
CCc1ccc(cc1)C(=O)/C=C/[n+]1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(ccccc1)/C=C/C(=O)c1ccc(cc1)CC.[Cl-]
Calculated Properties
JChem
Acid pKa
12.825403
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.5447531
LogD (pH = 7.4)
-0.54475325
Log P
-0.5447531
Molar Refractivity
74.5236
Polarizability
28.325197
Polar Surface Area
20.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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