Molecule

ID:2934

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₇--
Molecular Mass
190.10764
Exact Mass
190.01135253
Charge
-2
InChI
InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1
InChIKey
QUURPCHWPQNNGL-ZAFYKAAXSA-L
Canonic Smiles
O[C@H]([C@H](CC(=O)C(=O)[O-])O)C(=O)[O-]
Isomeric Smiles
O[C@@H](CC(=O)C(=O)[O-])[C@@H](O)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-8.40
LogD (pH = 5.5)
-6.51
Log P
-1.45
Rotatable Bonds
5
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
2.50
Polar Surface Area
137.79
Polarizability
14.83
Molar Refractivity
57.86
LOG S
0.02
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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