Molecule

ID:50112

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-2-12-7-11(8-14)5-6-13(12)15-9-10-3-4-10/h5-8,10H,2-4,9H2,1H3
InChIKey
FZEKMQLSZVRVMC-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(C=O)ccc1OCC1CC1
Isomeric Smiles
c1(c(OCC2CC2)ccc(c1)C=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2666442
LogD (pH = 7.4)
3.2666442
Log P
3.2666442
Molar Refractivity
60.6894
Polarizability
23.140331
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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