Molecule

ID:61364

General Information
Structure
Molecular Formula
C₈H₇N₃O₃
Molecular Mass
193.15948
Exact Mass
193.0487411
Charge
0
InChI
InChI=1S/C8H7N3O3/c12-4-8-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-3,12H,4H2,(H,9,10)
InChIKey
ZJLPIDVKNQXTKN-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]c2c(n1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2nc([nH]c2cc1)CO)[O-]
Calculated Properties
JChem
Acid pKa
10.224254
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5029993
LogD (pH = 7.4)
0.50470513
Log P
0.5053049
Molar Refractivity
48.4361
Polarizability
18.997396
Polar Surface Area
94.73
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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