Molecule

ID:95408

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃O₃
Molecular Mass
253.2296832
Exact Mass
253.08626948
Charge
0
InChI
InChI=1S/C11H12FN3O3/c1-6(3-7(2)16)14-10-4-8(12)11(15(17)18)5-9(10)13/h3-5,14H,13H2,1-2H3
InChIKey
FDEPKTCINJDAJO-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\C(=O)C)/Nc1cc(F)c(cc1N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)N)N/C(=C/C(=O)C)/C)F)[O-]
Calculated Properties
JChem
Acid pKa
15.850461
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0325384
LogD (pH = 7.4)
1.0325615
Log P
1.0325618
Molar Refractivity
68.8713
Polarizability
23.30447
Polar Surface Area
100.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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