Molecule

ID:78799

General Information
Structure
Molecular Formula
C₈H₅N₃O₃
Molecular Mass
191.1436
Exact Mass
191.03309104
Charge
0
InChI
InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
InChIKey
BXMPGUQFWQUYRY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1nocn1
Isomeric Smiles
[N+](=O)(c1cccc(c1)c1nocn1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0750058
LogD (pH = 7.4)
2.0750058
Log P
2.0750058
Molar Refractivity
59.4099
Polarizability
17.658628
Polar Surface Area
84.74
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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