Molecule

ID:94968

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃N₃O₂S
Molecular Mass
251.1857696
Exact Mass
250.99763204
Charge
0
InChI
InChI=1S/C7H4F3N3O2S/c8-7(9,10)16(14,15)13-6-4-2-1-3-5(6)11-12-13/h1-4H
InChIKey
QTTZLMGXPHZYKR-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(C(F)(F)F)n1nnc2c1cccc2
Isomeric Smiles
n1(c2c(cccc2)nn1)S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.22454
LogD (pH = 7.4)
2.2245407
Log P
2.2245407
Molar Refractivity
47.3798
Polarizability
19.337849
Polar Surface Area
64.85
Rotatable Bonds
1
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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