Molecule

ID:88486

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₅
Molecular Mass
174.11154
Exact Mass
174.0276713
Charge
0
InChI
InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2
InChIKey
YXUZGLGRBBHYFZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c(c1)C(=O)O.O
Isomeric Smiles
[nH]1c(=O)[nH]c(cc1=O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
2.827267
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.8447902
LogD (pH = 7.4)
-4.7215567
Log P
-1.2276645
Molar Refractivity
33.2746
Polarizability
12.221098
Polar Surface Area
95.5
Rotatable Bonds
1
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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