Molecule

ID:57156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO
Molecular Mass
208.68402
Exact Mass
208.06549272
Charge
0
InChI
InChI=1S/C12H13ClO/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3/b8-5+
InChIKey
PNFPYYUXIKTZMV-VMPITWQZSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C/C(=O)Cl)C
Isomeric Smiles
C(=O)(/C=C/c1ccc(cc1)C(C)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9144251
LogD (pH = 7.4)
3.9144251
Log P
3.9144251
Molar Refractivity
61.1092
Polarizability
23.05239
Polar Surface Area
17.07
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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