Molecule

ID:94573

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClF₃N₂S
Molecular Mass
242.6491496
Exact Mass
241.98923154
Charge
0
InChI
InChI=1S/C7H6ClF3N2S/c8-6(9)7(10,11)14-4-1-2-5(12)13-3-4/h1-3,6H,(H2,12,13)
InChIKey
SCRPQERVNRVCFC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cn1)SC(C(Cl)F)(F)F
Isomeric Smiles
S(c1cnc(cc1)N)C(F)(C(F)Cl)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.095637
LogD (pH = 7.4)
2.5032287
Log P
2.5124323
Molar Refractivity
51.9183
Polarizability
18.672554
Polar Surface Area
38.91
Rotatable Bonds
3
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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