Molecule

ID:95321

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃N₂O₃S
Molecular Mass
316.2557896
Exact Mass
316.01294775
Charge
0
InChI
InChI=1S/C12H7F3N2O3S/c13-12(14,15)8-4-5-10(9(7-8)17(19)20)21-11-3-1-2-6-16(11)18/h1-7H
InChIKey
IJUWDIXJKDTFPB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Sc1cccc[n+]1[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)Sc1[n+](cccc1)[O-])[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.108876
LogD (pH = 7.4)
3.1088765
Log P
3.1088765
Molar Refractivity
72.7949
Polarizability
25.73766
Polar Surface Area
71.28
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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