Molecule

ID:110902

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKey
CLUJFRCEPFNVHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc2c(c1)OCO2)O
Isomeric Smiles
OC(C(=O)O)c1ccc2OCOc2c1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.97
LogD (pH = 5.5)
-2.03
Log P
0.52
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.90
Polar Surface Area
75.99
Polarizability
17.96
Molar Refractivity
44.47
LOG S
-1.73
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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