Molecule

ID:16416

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c9-5(10)2-7-1-4(6-3-7)8(11)12/h1,3H,2H2,(H,9,10)
InChIKey
QVWUPTMRLPPKJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
n1(cc(nc1)[N+](=O)[O-])CC(=O)O
Calculated Properties
JChem
Acid pKa
2.5576274
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5846674
LogD (pH = 7.4)
-3.4061801
Log P
0.090876885
Molar Refractivity
36.6281
Polarizability
13.546357
Polar Surface Area
98.26
Rotatable Bonds
3
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
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References
Bioactivity
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