Molecule

ID:68540

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)OC)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.89
LogD (pH = 5.5)
-0.19
Log P
1.17
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.16
Polar Surface Area
66.76
Polarizability
15.87
Molar Refractivity
41.76
LOG S
-1.13
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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