Molecule

ID:54239

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c1-3-14-7(11)5-6(10(12)13)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKey
SEOSHNJYGNBYDJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1[N+](=O)[O-])C
Isomeric Smiles
c1([N+](=O)[O-])c(C)n[nH]c1C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.4651666
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5855332
LogD (pH = 7.4)
-0.2705702
Log P
0.6290702
Molar Refractivity
48.313
Polarizability
17.26959
Polar Surface Area
100.8
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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