Molecule

ID:5886

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O₄
Molecular Mass
216.18952
Exact Mass
216.04225874
Charge
0
InChI
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
InChIKey
RXOHFPCZGPKIRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O
Isomeric Smiles
c1c(ccc2cc(ccc12)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.05
LogD (pH = 5.5)
-0.76
Log P
2.28
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.69
Polar Surface Area
74.60
Polarizability
21.25
Molar Refractivity
57.02
LOG S
-3.51
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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