Molecule

ID:59579

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₅
Molecular Mass
234.2048
Exact Mass
234.05282342
Charge
0
InChI
InChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)
InChIKey
OOGKDHCQSZAEQI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
Isomeric Smiles
c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5519776
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.64482814
LogD (pH = 7.4)
-2.2108204
Log P
1.2990663
Molar Refractivity
58.435
Polarizability
22.415373
Polar Surface Area
83.83
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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