Molecule

ID:60194

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
InChIKey
IHKNVZISLLDMOR-GQCTYLIASA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)ccc1OC(=O)C
Isomeric Smiles
c1cc(c(cc1/C=C/C(=O)O)OC)OC(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.82
LogD (pH = 5.5)
-0.51
Log P
1.59
Rotatable Bonds
5
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.39
Polar Surface Area
72.83
Polarizability
23.73
Molar Refractivity
60.66
LOG S
-2.46
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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