Molecule

ID:117684

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClO₃
Molecular Mass
254.7094
Exact Mass
254.07097202
Charge
0
InChI
InChI=1S/C13H15ClO3/c1-13(2,3)11(15)8-17-10-6-4-9(5-7-10)12(14)16/h4-7H,8H2,1-3H3
InChIKey
GDASSXSBNAWSGX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)COc1ccc(cc1)C(=O)Cl
Isomeric Smiles
C(=O)(c1ccc(OCC(=O)C(C)(C)C)cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6136324
LogD (pH = 7.4)
3.6136324
Log P
3.6136324
Molar Refractivity
66.974
Polarizability
25.894186
Polar Surface Area
43.37
Rotatable Bonds
5
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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