Molecule

ID:100230

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₂N₃O₄
Molecular Mass
309.2250664
Exact Mass
309.05611222
Charge
0
InChI
InChI=1S/C13H9F2N3O4/c14-8-2-4-11(9(15)6-8)22-12-3-1-7(13(16)17-19)5-10(12)18(20)21/h1-6,19H,(H2,16,17)
InChIKey
MTJYUYAVQKFBSO-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1F)F)\N
Isomeric Smiles
O(c1c(cc(cc1)/C(=N/O)/N)[N+](=O)[O-])c1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
7.8953953
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5917094
LogD (pH = 7.4)
2.4923465
Log P
2.6162078
Molar Refractivity
73.0785
Polarizability
26.50976
Polar Surface Area
113.66
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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