Molecule

ID:74562

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H9N3O3/c9-8(10-12)5-6-3-1-2-4-7(6)11(13)14/h1-4,12H,5H2,(H2,9,10)
InChIKey
KKPLFHDOKYZHSU-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/Cc1ccccc1[N+](=O)[O-])\N
Isomeric Smiles
[N+](=O)(c1c(cccc1)C/C(=N/O)/N)[O-]
Calculated Properties
JChem
Acid pKa
10.391951
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6776304
LogD (pH = 7.4)
0.80794585
Log P
0.8106821
Molar Refractivity
50.4563
Polarizability
18.500698
Polar Surface Area
104.43
Rotatable Bonds
3
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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