Molecule

ID:93040

General Information
Structure
Molecular Formula
C₈H₆BrF₃N₂S
Molecular Mass
299.1108496
Exact Mass
297.93871586
Charge
0
InChI
InChI=1S/C8H6BrF3N2S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKey
GPEJRBGHBHVBON-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cc(ccc1Br)C(F)(F)F
Isomeric Smiles
Brc1c(cc(cc1)C(F)(F)F)NC(=S)N
Calculated Properties
JChem
Acid pKa
9.199575
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.4137986
LogD (pH = 7.4)
3.4073887
Log P
3.4138813
Molar Refractivity
61.1851
Polarizability
22.039446
Polar Surface Area
38.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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