Molecule

ID:5356

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKey
KKADPXVIOXHVKN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(=O)C(=O)O
Isomeric Smiles
O=C(Cc1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.89
LogD (pH = 5.5)
-0.94
Log P
1.60
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.91
Polar Surface Area
74.60
Polarizability
16.76
Molar Refractivity
44.69
LOG S
-1.11
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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