Molecule

ID:102001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₂
Molecular Mass
226.6993
Exact Mass
226.0760574
Charge
0
InChI
InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3
InChIKey
JXSCJKVLGWWQAN-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccccc1C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(c1c(CCl)cccc1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6179245
LogD (pH = 7.4)
3.6179245
Log P
3.6179245
Molar Refractivity
61.7558
Polarizability
23.930487
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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