Molecule

ID:27455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13/h4-7,9H,8H2,1-3H3
InChIKey
ACRYHNAGXRLMAC-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)C(=O)C)C
Isomeric Smiles
C(=O)(c1ccc(OCC(C)C)cc1)C
Calculated Properties
JChem
Acid pKa
16.275747
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6175253
LogD (pH = 7.4)
2.6175253
Log P
2.6175253
Molar Refractivity
56.6682
Polarizability
22.10593
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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