Molecule

ID:79067

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₄
Molecular Mass
158.11214
Exact Mass
158.03275668
Charge
0
InChI
InChI=1S/C5H4N2O3.H2O/c8-4-2-1-3(5(9)10)6-7-4;/h1-2H,(H,7,8)(H,9,10);1H2
InChIKey
DZCBVXKRERSHAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)[nH]n1.O
Isomeric Smiles
n1c(C(=O)O)ccc(=O)[nH]1.O
Calculated Properties
JChem
Acid pKa
2.6863246
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0752273
LogD (pH = 7.4)
-3.8396258
Log P
-0.33730346
Molar Refractivity
32.2323
Polarizability
11.6162
Polar Surface Area
78.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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