Molecule

ID:111159

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₅
Molecular Mass
174.11154
Exact Mass
174.0276713
Charge
0
InChI
InChI=1S/C5H4N2O4.H2O/c8-4(9)2-1-3(5(10)11)7-6-2;/h1H,(H,6,7)(H,8,9)(H,10,11);1H2
InChIKey
GLINCONFUZIMCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)C(=O)O.O
Isomeric Smiles
O.OC(=O)c1cc(n[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.977476
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.423337
LogD (pH = 7.4)
-6.9244432
Log P
-0.101552926
Molar Refractivity
33.7633
Polarizability
12.144861
Polar Surface Area
103.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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