Molecule

ID:50108

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-9-5-12(7-14)6-10(2)13(9)15-8-11-3-4-11/h5-7,11H,3-4,8H2,1-2H3
InChIKey
KXULMKBTRGMRCL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C)c(c(c1)C)OCC1CC1
Isomeric Smiles
c1(c(cc(cc1C)C=O)C)OCC1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.335497
LogD (pH = 7.4)
3.335497
Log P
3.335497
Molar Refractivity
61.1296
Polarizability
23.064316
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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