Molecule

ID:43828

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃S
Molecular Mass
209.1921496
Exact Mass
209.02345287
Charge
0
InChI
InChI=1S/C6H6F3N3S/c1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2H,1H3,(H2,10,11,12)
InChIKey
DQSVETDPHKBGEL-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)cc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(C(F)(F)F)cc1N)SC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.384603
LogD (pH = 7.4)
2.3859518
Log P
2.385969
Molar Refractivity
46.0428
Polarizability
15.948678
Polar Surface Area
51.8
Rotatable Bonds
2
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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