Molecule

ID:25797

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H9N3O3/c1-5-6(8(12)10-9)3-2-4-7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
InChIKey
QWMRBDIVNHJWAU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(C(=O)NN)ccc1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.752041
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.98003
LogD (pH = 7.4)
0.9808058
Log P
0.980816
Molar Refractivity
50.9822
Polarizability
18.302952
Polar Surface Area
98.26
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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