Molecule

ID:102477

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₆
Molecular Mass
241.15768
Exact Mass
241.03348496
Charge
0
InChI
InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
InChIKey
RQPREKYEHBAOAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
OC(=O)CNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.3743997
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.527507
LogD (pH = 7.4)
-2.0618718
Log P
1.4539757
Molar Refractivity
56.9858
Polarizability
19.753181
Polar Surface Area
140.97
Rotatable Bonds
5
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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