Molecule

ID:97136

General Information
Structure
Molecular Formula
C₈H₃BrF₃NOS
Molecular Mass
298.0797296
Exact Mass
296.90708138
Charge
0
InChI
InChI=1S/C8H3BrF3NOS/c9-5-1-2-6(13-4-15)7(3-5)14-8(10,11)12/h1-3H
InChIKey
VXHDHMUZXWITDG-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1OC(F)(F)F)Br
Isomeric Smiles
O(c1c(ccc(c1)Br)N=C=S)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.194935
LogD (pH = 7.4)
5.1949353
Log P
5.1949353
Molar Refractivity
53.814
Polarizability
21.006285
Polar Surface Area
21.59
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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