Molecule

ID:52243

General Information
Structure
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
GDBUZIKSJGRBJP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)OC(=O)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.77
LogD (pH = 5.5)
-0.04
Log P
1.24
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.24
Polar Surface Area
63.60
Polarizability
17.37
Molar Refractivity
44.45
LOG S
-1.85
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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