Molecule

ID:43335

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c1-16-8-3-2-6(5-9(13)11-10)4-7(8)12(14)15/h2-4H,5,10H2,1H3,(H,11,13)
InChIKey
HQGPOGZWAYUTSH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(c(c1)[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)CC(=O)NN)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.534555
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.28811452
LogD (pH = 7.4)
0.2898373
Log P
0.2898887
Molar Refractivity
57.4598
Polarizability
21.133093
Polar Surface Area
110.17
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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