Molecule

ID:26916

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
LBJVHMAYBNQJBK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(CC)cccc1CC
Isomeric Smiles
c1(NC(=O)CCl)c(cccc1CC)CC
Calculated Properties
JChem
Acid pKa
13.632268
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6642802
LogD (pH = 7.4)
3.66428
Log P
3.6642802
Molar Refractivity
64.9586
Polarizability
24.23747
Polar Surface Area
29.1
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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