Molecule

ID:14401

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₃
Molecular Mass
196.24294
Exact Mass
196.10994437
Charge
0
InChI
InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)
InChIKey
CJJMAWPEZKYJAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)O
Isomeric Smiles
C12(CC3(CC(C1)CC(C2)C3)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4167852
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.051547166
LogD (pH = 7.4)
-1.8104368
Log P
1.0645691
Molar Refractivity
50.0704
Polarizability
19.976152
Polar Surface Area
57.53
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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