Molecule

ID:61491

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O₃S
Molecular Mass
278.2078096
Exact Mass
277.99729769
Charge
0
InChI
InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
InChIKey
JEFYTZPTJXLZSK-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(C(F)(F)F)Oc1nccc2c1cccn2
Isomeric Smiles
c1ccc2c(n1)ccnc2OS(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7034616
LogD (pH = 7.4)
2.7182045
Log P
2.718396
Molar Refractivity
53.3197
Polarizability
22.235481
Polar Surface Area
69.15
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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