Molecule

ID:33653

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-8(2)11-7-10(9(3)13)5-6-12(11)14-4/h5-8H,1-4H3
InChIKey
QHPUYRMXTCGGEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(C)C)C(=O)C
Isomeric Smiles
c1(cc(C(=O)C)ccc1OC)C(C)C
Calculated Properties
JChem
Acid pKa
16.2965
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6182313
LogD (pH = 7.4)
2.6182313
Log P
2.6182313
Molar Refractivity
57.1148
Polarizability
22.027279
Polar Surface Area
26.3
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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