Molecule

ID:110302

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O₄
Molecular Mass
216.18952
Exact Mass
216.04225874
Charge
0
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
InChIKey
ABMFBCRYHDZLRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c2c1cccc2)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(C(=O)O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
2.8862126
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6653641
LogD (pH = 7.4)
-4.297282
Log P
2.2778883
Molar Refractivity
57.0206
Polarizability
22.490164
Polar Surface Area
74.6
Rotatable Bonds
2
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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