Molecule
ID:52501
General Information
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H9N3O3/c1-5-3-2-4-6(8(12)10-9)7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
InChIKey
XFYLQQCSHFLPHU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(cccc1C)C(=O)NN
Isomeric Smiles
C(=O)(c1c(c(ccc1)C)[N+](=O)[O-])NN
Calculated Properties
JChem
Acid pKa
12.24187
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9802168
LogD (pH = 7.4)
0.9808028
Log P
0.980816
Molar Refractivity
51.9864
Polarizability
18.305822
Polar Surface Area
100.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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