Molecule

ID:50094

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-4-9(2)11-7-10(8-13)5-6-12(11)14-3/h5-9H,4H2,1-3H3
InChIKey
ICBNYMVJDIRCDW-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(C=O)ccc1OC)C
Isomeric Smiles
c1(c(ccc(c1)C=O)OC)C(CC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2176547
LogD (pH = 7.4)
3.2176547
Log P
3.2176547
Molar Refractivity
57.897
Polarizability
22.027983
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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