Molecule

ID:69540

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
DMEDOWYXHVUPMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(Cc1ccc(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.4750547
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0671654
LogD (pH = 7.4)
-5.1914077
Log P
1.268577
Molar Refractivity
44.6218
Polarizability
16.924316
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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