Molecule

ID:32152

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
RUAYXHSDAMWEDR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)C(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C(C)(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.838151
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4091973
LogD (pH = 7.4)
0.63745016
Log P
3.1560504
Molar Refractivity
56.0315
Polarizability
21.803997
Polar Surface Area
37.3
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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