Molecule

ID:118878

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c1-13(2,3)10-4-6-11(7-5-10)15-12(16)8-9-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
CQDXIKWARGBYMG-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(=O)(Nc1ccc(C(C)(C)C)cc1)CCCl
Calculated Properties
JChem
Acid pKa
14.411933
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.530369
LogD (pH = 7.4)
3.530369
Log P
3.530369
Molar Refractivity
69.0395
Polarizability
26.149176
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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