Molecule

ID:50141

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-3-7-14-12-6-5-10(4-2)8-11(12)9-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
DOODSFUHXZPQQF-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1C=O)CC
Isomeric Smiles
c1(c(ccc(c1)CC)OCCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3653972
LogD (pH = 7.4)
3.3653972
Log P
3.3653972
Molar Refractivity
58.02
Polarizability
22.029802
Polar Surface Area
26.3
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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