Molecule

ID:87486

General Information
Structure
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)5(2)8(7(4)9)11(14)15/h3H,9H2,1-2H3
InChIKey
VOLQVUSPNNDAIX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)c(c(c1C)[N+](=O)[O-])N
Isomeric Smiles
Nc1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
14.677858
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.701131
LogD (pH = 7.4)
2.701131
Log P
2.701131
Molar Refractivity
55.4902
Polarizability
18.889557
Polar Surface Area
117.66
Rotatable Bonds
2
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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