Molecule

ID:51524

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-8-3-4-9(10(7-8)12(14)15)11-5-1-2-6-11/h1-7,13H
InChIKey
GGPUCGQKCDVAHA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)[N+](=O)[O-])n1cccc1
Isomeric Smiles
c1([N+](=O)[O-])c(n2cccc2)ccc(c1)O
Calculated Properties
JChem
Acid pKa
9.503594
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.230957
LogD (pH = 7.4)
2.227601
Log P
2.231
Molar Refractivity
65.116
Polarizability
20.78947
Polar Surface Area
70.98
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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