Molecule

ID:27170

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c1-6-4-7(16-5-9(13)11-10)2-3-8(6)12(14)15/h2-4H,5,10H2,1H3,(H,11,13)
InChIKey
YZHLJVYNDYJHDO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(OCC(=O)NN)cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
11.263579
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6421259
LogD (pH = 7.4)
0.64348894
Log P
0.64354515
Molar Refractivity
56.2738
Polarizability
21.063099
Polar Surface Area
107.49
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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