Molecule

ID:68186

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey
LIVYMRJSNFHYEN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)c(c1C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.3997397
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8976042
LogD (pH = 7.4)
-1.188497
Log P
-0.89223003
Molar Refractivity
38.0821
Polarizability
13.616675
Polar Surface Area
104.02
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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