Molecule

ID:96597

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₀F₅N₃O₅S
Molecular Mass
499.367516
Exact Mass
499.02613254
Charge
0
InChI
InChI=1S/C20H10F5N3O5S/c21-11-6-7-13(27(30)31)18(22)17(11)19(29)26-12-3-1-2-4-15(12)34-16-8-5-10(20(23,24)25)9-14(16)28(32)33/h1-9H,(H,26,29)
InChIKey
SDIIGGNNKRIOIT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Sc1ccccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F)F)[O-]
Calculated Properties
JChem
Acid pKa
9.331512
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
6.29704
LogD (pH = 7.4)
6.292299
Log P
6.297101
Molar Refractivity
115.3315
Polarizability
40.23216
Polar Surface Area
120.74
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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