Molecule

ID:28509

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₆O₄
Molecular Mass
224.13376
Exact Mass
224.02940264
Charge
0
InChI
InChI=1S/C6H4N6O4/c13-6(14)3-4(12(15)16)5(10-9-3)11-1-7-8-2-11/h1-2H,(H,9,10)(H,13,14)
InChIKey
WUFBCZSMUMGWPE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(n[nH]c1C(=O)O)n1cnnc1
Isomeric Smiles
n1ncn(c2n[nH]c(c2[N+](=O)[O-])C(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.704983
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.6011732
LogD (pH = 7.4)
-5.1786757
Log P
-1.7989
Molar Refractivity
62.6819
Polarizability
17.354147
Polar Surface Area
142.51
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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