Molecule

ID:98635

General Information
Structure
MolImage
Molecular Formula
C₉H₃BrF₅NS
Molecular Mass
332.087836
Exact Mass
330.9089732
Charge
0
InChI
InChI=1S/C9H3BrF5NS/c10-6-2-1-3-7(5(6)4-16)17-9(14,15)8(11,12)13/h1-3H
InChIKey
QPXGBHYGNUUZCD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1Br)SC(C(F)(F)F)(F)F
Isomeric Smiles
Brc1cccc(c1C#N)SC(C(F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.6447554
LogD (pH = 7.4)
4.6447554
Log P
4.6447554
Molar Refractivity
58.3769
Polarizability
21.272175
Polar Surface Area
23.79
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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