Molecule

ID:88604

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13/h2,9-10,15H,1,3-8H2
InChIKey
DKDKCSYKDZNMMA-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OC12CC3CC(C1)CC(C2)(C3)O
Isomeric Smiles
O(C12CC3(CC(C1)CC(C3)C2)O)C(=O)C=C
Calculated Properties
JChem
Acid pKa
14.669827
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6155798
LogD (pH = 7.4)
1.6155798
Log P
1.6155798
Molar Refractivity
59.3158
Polarizability
23.642115
Polar Surface Area
46.53
Rotatable Bonds
3
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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