Molecule

ID:59356

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c1-9(2)6-3-7(10(12)13)5-8(4-6)11(14)15/h3-5H,1-2H3
InChIKey
OXIFFLMOPHMUEE-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.961257
LogD (pH = 7.4)
1.961258
Log P
1.961258
Molar Refractivity
55.136
Polarizability
19.024555
Polar Surface Area
94.88
Rotatable Bonds
3
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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