Molecule

ID:27491

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-4-12(13)10-5-7-11(8-6-10)14-9(2)3/h5-9H,4H2,1-3H3
InChIKey
UQVJVUWEYMWXOL-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)OC(C)C
Isomeric Smiles
C(=O)(c1ccc(OC(C)C)cc1)CC
Calculated Properties
JChem
Acid pKa
16.860178
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8471408
LogD (pH = 7.4)
2.8471408
Log P
2.8471408
Molar Refractivity
56.7183
Polarizability
22.10562
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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