Molecule

ID:43570

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₄
Molecular Mass
197.14818
Exact Mass
197.04365572
Charge
0
InChI
InChI=1S/C7H7N3O4/c8-7(9-12)4-1-2-6(11)5(3-4)10(13)14/h1-3,11-12H,(H2,8,9)
InChIKey
ZDAXSOHHXZWEJQ-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(c(c1)[N+](=O)[O-])O)\N
Isomeric Smiles
c1c(cc(c(c1)O)[N+](=O)[O-])/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
6.1356874
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.4087661
LogD (pH = 7.4)
-0.69882095
Log P
0.41266912
Molar Refractivity
48.3858
Polarizability
17.350113
Polar Surface Area
124.66
Rotatable Bonds
2
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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