Molecule

ID:85596

General Information
Structure
Molecular Formula
C₇H₆N₄O₅
Molecular Mass
226.14634
Exact Mass
226.03381931
Charge
0
InChI
InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4)
InChIKey
ZUZQXHSOEZUAIS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]cn2.[O-][N+](=O)O
Isomeric Smiles
[N+](=O)(c1ccc2c(c1)[nH]cn2)[O-].[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
11.280046
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1788002
LogD (pH = 7.4)
1.1991684
Log P
1.1994882
Molar Refractivity
42.2932
Polarizability
16.514202
Polar Surface Area
74.5
Rotatable Bonds
1
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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