Molecule

ID:61365

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-5(13)9-10-7-3-2-6(12(14)15)4-8(7)11-9/h2-5,13H,1H3,(H,10,11)
InChIKey
IVFGODDNHJTTBF-UHFFFAOYSA-N
Canonic Smiles
CC(c1[nH]c2c(n1)cc(cc2)[N+](=O)[O-])O
Isomeric Smiles
n1c([nH]c2c1cc([N+](=O)[O-])cc2)C(O)C
Calculated Properties
JChem
Acid pKa
10.152162
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0720954
LogD (pH = 7.4)
1.0733707
Log P
1.0740691
Molar Refractivity
52.93
Polarizability
20.829494
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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