Molecule

ID:61591

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₃
Molecular Mass
191.1436
Exact Mass
191.03309104
Charge
0
InChI
InChI=1S/C8H5N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-4H,(H,10,12)
InChIKey
CPIFPSDSDMLFMK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]c(=O)cn2
Isomeric Smiles
[N+](=O)(c1cc2[nH]c(=O)cnc2cc1)[O-]
Calculated Properties
JChem
Acid pKa
11.266796
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2015548
LogD (pH = 7.4)
1.201501
Log P
1.2015572
Molar Refractivity
50.7854
Polarizability
17.165676
Polar Surface Area
84.6
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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