Molecule

ID:76697

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₅
Molecular Mass
227.17416
Exact Mass
227.0542204
Charge
0
InChI
InChI=1S/C8H9N3O5/c9-7-3-5(10(13)14)4-8(11(15)16)6(7)1-2-12/h3-4,12H,1-2,9H2
InChIKey
WOQFNZMZQCITII-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1CCO)N)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
15.605256
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.5455982
LogD (pH = 7.4)
0.54559964
Log P
0.5455997
Molar Refractivity
56.9787
Polarizability
19.657885
Polar Surface Area
137.89
Rotatable Bonds
4
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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