Molecule

ID:2140

General Information
Structure
Molecular Formula
C₃H₂N₂O₄
Molecular Mass
130.05898
Exact Mass
130.00145655
Charge
0
InChI
InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
InChIKey
IBRWUZLLHSXPKL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nonc1O
Isomeric Smiles
OC(=O)c1nonc1O
Calculated Properties
JChem
Acid pKa
3.4046862
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0576425
LogD (pH = 7.4)
-4.5381494
Log P
0.5464165
Molar Refractivity
25.6072
Polarizability
8.891626
Polar Surface Area
96.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.34
LOG S
-0.45
Solubility (Water)
4.65e+01 g/l
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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