Molecule

ID:77217

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey
MRIXVKKOHPQOFK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
OC(=O)c1c(cc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.0857306
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5642519
LogD (pH = 7.4)
-1.6438937
Log P
1.8195921
Molar Refractivity
41.7583
Polarizability
15.852018
Polar Surface Area
66.76
Rotatable Bonds
2
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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