Molecule

ID:58417

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
InChIKey
VFNJWHFPIRNNRQ-UHFFFAOYSA-N
Canonic Smiles
O=C1C2CC3CC1CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2CC3(CC1C(=O)C(C2)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
4.272901
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46254313
LogD (pH = 7.4)
-1.2700626
Log P
1.712493
Molar Refractivity
49.0815
Polarizability
19.436554
Polar Surface Area
54.37
Rotatable Bonds
1
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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