Molecule

ID:18403

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,13,14)
InChIKey
ZLTIOGLTLCOWJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1CCCC2
Isomeric Smiles
c12c(OCC(=O)O)cccc1CCCC2
Calculated Properties
JChem
Acid pKa
4.000893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2371879
LogD (pH = 7.4)
-0.4127454
Log P
2.7458122
Molar Refractivity
56.088
Polarizability
21.689743
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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