Molecule

ID:98045

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃N₄O₅S
Molecular Mass
354.2624696
Exact Mass
354.02457507
Charge
0
InChI
InChI=1S/C10H8F3N3O2S.NO3/c11-10(12,13)8-5-6(14-3-4-15-8)7-1-2-9(19-7)16(17)18;2-1(3)4/h1-2,5,15H,3-4H2;/q;-1/p+1
InChIKey
LZTHNANTJYJUKZ-UHFFFAOYSA-O
Canonic Smiles
FC(C1=CC(=[NH+]CCN1)c1ccc(s1)[N+](=O)[O-])(F)F.[O-][N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)[O-].s1c(ccc1[N+](=O)[O-])C1=[NH+]CCNC(=C1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2454977
LogD (pH = 7.4)
2.2464628
Log P
2.2464752
Molar Refractivity
75.6131
Polarizability
22.760635
Polar Surface Area
71.82
Rotatable Bonds
3
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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