Molecule

ID:80095

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKey
OTBQGZCBYVALOL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1OCc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)OCc1ccccc1)N)[O-]
Calculated Properties
JChem
Acid pKa
18.34271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6510866
LogD (pH = 7.4)
2.6511056
Log P
2.6511059
Molar Refractivity
69.1589
Polarizability
25.439886
Polar Surface Area
81.07
Rotatable Bonds
4
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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