Molecule

ID:34977

General Information
Structure
MolImage
Molecular Formula
C₅H₃N₃O₆
Molecular Mass
201.09382
Exact Mass
201.00218483
Charge
0
InChI
InChI=1S/C5H3N3O6/c9-4(10)1-3(8(13)14)2(5(11)12)7-6-1/h(H,6,7)(H,9,10)(H,11,12)
InChIKey
DEGBMJMGROCSHR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(=O)O)C(=O)O
Isomeric Smiles
c1(c([nH]nc1C(=O)O)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1850443
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.7426386
LogD (pH = 7.4)
-8.251712
Log P
-0.16156873
Molar Refractivity
41.088
Polarizability
14.328688
Polar Surface Area
149.1
Rotatable Bonds
3
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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