Molecule

ID:79928

General Information
Structure
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c1-8(12)13-7-11-6-9-2-4-10(11)5-3-9/h2,4,9-11H,3,5-7H2,1H3
InChIKey
JXDQGPOVAYXKBT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCC1CC2CCC1C=C2
Isomeric Smiles
O(C(=O)C)CC1C2C=CC(C1)CC2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7852223
LogD (pH = 7.4)
1.7852223
Log P
1.7852223
Molar Refractivity
51.5694
Polarizability
20.05435
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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