Molecule

ID:56295

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClO
Molecular Mass
226.74236
Exact Mass
226.11244291
Charge
0
InChI
InChI=1S/C13H19ClO/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3
InChIKey
RZEJREVONLVTCU-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
Isomeric Smiles
C12(C(=O)Cl)CC3(CC(C1)(CC(C2)C3)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5132003
LogD (pH = 7.4)
3.5132003
Log P
3.5132003
Molar Refractivity
61.197
Polarizability
24.41817
Polar Surface Area
17.07
Rotatable Bonds
1
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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