Molecule

ID:53769

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₃
Molecular Mass
193.15948
Exact Mass
193.0487411
Charge
0
InChI
InChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKey
PXNJJNDWAPIHSS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c([nH]1)cc([N+](=O)[O-])cc2)C
Calculated Properties
JChem
Acid pKa
12.644987
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1303929
LogD (pH = 7.4)
1.1303906
Log P
1.1303929
Molar Refractivity
50.4354
Polarizability
17.577797
Polar Surface Area
78.16
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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