Molecule

ID:97132

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₃N₂O₂S
Molecular Mass
274.2191096
Exact Mass
274.00238307
Charge
0
InChI
InChI=1S/C10H5F3N2O2S/c11-10(12,13)8-14-15-9(18-8)17-7-3-1-2-6(4-7)5-16/h1-5H
InChIKey
TXWBRWIXPIRYKR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)Oc1nnc(s1)C(F)(F)F
Isomeric Smiles
s1c(nnc1C(F)(F)F)Oc1cccc(c1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.900725
LogD (pH = 7.4)
2.900725
Log P
2.900725
Molar Refractivity
59.1382
Polarizability
20.960777
Polar Surface Area
52.08
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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