Molecule

ID:89109

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey
PKGWLCZTTHWKIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)O
Isomeric Smiles
O(c1ccc(cc1)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2641556
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2268387
LogD (pH = 7.4)
-2.4447227
Log P
0.98999256
Molar Refractivity
40.5867
Polarizability
15.876449
Polar Surface Area
66.76
Rotatable Bonds
3
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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