Molecule

ID:36943

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c1-2-14-7(11)3-5-6(10(12)13)4-8-9-5/h4H,2-3H2,1H3,(H,8,9)
InChIKey
PPPBSCSECSYZFK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]nc1CC(=O)OCC
Isomeric Smiles
[nH]1cc(c(n1)CC(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.6840343
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7409013
LogD (pH = 7.4)
0.56355715
Log P
0.74371463
Molar Refractivity
47.5234
Polarizability
17.35243
Polar Surface Area
100.8
Rotatable Bonds
5
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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