Molecule

ID:90692

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₃
Molecular Mass
191.1436
Exact Mass
191.03309104
Charge
0
InChI
InChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey
LPCJURLBTXOJHS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc[nH]c2=O
Isomeric Smiles
n1c[nH]c(=O)c2ccc(cc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.1010685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66468215
LogD (pH = 7.4)
0.663962
Log P
0.66472596
Molar Refractivity
50.2241
Polarizability
16.977242
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
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Molecule Details
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References
Bioactivity
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