Molecule

ID:107151

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₅
Molecular Mass
226.14634
Exact Mass
226.03381931
Charge
0
InChI
InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)
InChIKey
IJVPILVRNBBRSO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.260925
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.40670604
LogD (pH = 7.4)
0.40736502
Log P
0.4073788
Molar Refractivity
54.2699
Polarizability
18.630295
Polar Surface Area
146.76
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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