Molecule

ID:10734

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
OMTDIBZSUZNVJK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)CCC(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.6263316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.67186505
LogD (pH = 7.4)
-2.1355836
Log P
1.1980848
Molar Refractivity
53.8173
Polarizability
20.813028
Polar Surface Area
63.6
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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