Molecule

ID:54787

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₃
Molecular Mass
191.1436
Exact Mass
191.03309104
Charge
0
InChI
InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey
MOBNCKURXDGQCB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH]cn2
Isomeric Smiles
c12c(=O)[nH]cnc2ccc([N+](=O)[O-])c1
Calculated Properties
JChem
Acid pKa
10.119579
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6646709
LogD (pH = 7.4)
0.6639942
Log P
0.66472596
Molar Refractivity
50.2241
Polarizability
16.976688
Polar Surface Area
87.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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