Molecule

ID:10461

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3
InChIKey
UMVPEMMGDFYAMW-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(C=O)C=O
Isomeric Smiles
c1c(ccc(c1)C(C=O)C=O)OCC
Calculated Properties
JChem
Acid pKa
0.07829317
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.9690198
LogD (pH = 7.4)
-1.9715791
Log P
1.2275772
Molar Refractivity
53.0183
Polarizability
20.356615
Polar Surface Area
43.37
Rotatable Bonds
5
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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