Molecule

ID:28279

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-8-6-9(2)12(10(3)7-8)14-11(15)4-5-13/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey
QQSDUFSTDSMUBD-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1c(C)cc(cc1C)C
Isomeric Smiles
c1(NC(=O)CCCl)c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
14.870586
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5255768
LogD (pH = 7.4)
3.5255768
Log P
3.5255768
Molar Refractivity
65.4972
Polarizability
24.159752
Polar Surface Area
29.1
Rotatable Bonds
3
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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