Molecule

ID:109298

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₅
Molecular Mass
226.14634
Exact Mass
226.03381931
Charge
0
InChI
InChI=1S/C7H6N4O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)
InChIKey
BNVZFENSTYWDDB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1N)[N+](=O)[O-])C(=O)N
Isomeric Smiles
NC(=O)c1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.366693
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1749227
LogD (pH = 7.4)
1.174491
Log P
1.1749285
Molar Refractivity
52.4778
Polarizability
18.383467
Polar Surface Area
155.39
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
References
Bioactivity
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