Molecule

ID:56691

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₂
Molecular Mass
226.6993
Exact Mass
226.0760574
Charge
0
InChI
InChI=1S/C12H15ClO2/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3
InChIKey
MYALTZDEXDDCTL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Cl)Oc1ccc(cc1)C(C)C
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)C(C)C)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.640661
LogD (pH = 7.4)
3.640661
Log P
3.640661
Molar Refractivity
61.149
Polarizability
23.909142
Polar Surface Area
26.3
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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