Molecule

ID:25654

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂
Molecular Mass
194.27012
Exact Mass
194.13067982
Charge
0
InChI
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(CC(=O)O)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
4.777715
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.515421
LogD (pH = 7.4)
-0.2602095
Log P
2.3124106
Molar Refractivity
52.9375
Polarizability
21.160091
Polar Surface Area
37.3
Rotatable Bonds
2
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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