Molecule

ID:27209

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c1-6(9(13)11-10)16-8-4-2-7(3-5-8)12(14)15/h2-6H,10H2,1H3,(H,11,13)
InChIKey
PMNXIBGQTSSNCB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1ccc(OC(C(=O)NN)C)cc1)[O-]
Calculated Properties
JChem
Acid pKa
11.168605
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.69748884
LogD (pH = 7.4)
0.69882196
Log P
0.698888
Molar Refractivity
55.7265
Polarizability
21.132755
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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