Molecule

ID:3336

General Information
Structure
MolImage
Molecular Formula
C₃H₂O₅--
Molecular Mass
118.04498
Exact Mass
117.99022316
Charge
-2
InChI
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
InChIKey
ROBFUDYVXSDBQM-UHFFFAOYSA-L
Canonic Smiles
OC(C(=O)[O-])C(=O)[O-]
Isomeric Smiles
OC(C(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-7.13
LogD (pH = 5.5)
-4.96
Log P
-1.05
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.16
Polar Surface Area
100.49
Polarizability
8.16
Molar Refractivity
42.00
LOG S
0.38
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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