Molecule

ID:6182

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NOS₂
Molecular Mass
291.3125296
Exact Mass
290.99994054
Charge
0
InChI
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
InChIKey
HBYVUUWMCCSRBI-MRVPVSSYSA-N
Canonic Smiles
FC(c1ccc(cc1)C[C@H]1SC(=NC1=O)S)(F)F
Isomeric Smiles
[C@@H]1(SC(=NC1=O)S)Cc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.6484427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4947214
LogD (pH = 7.4)
2.6511924
Log P
3.70619
Molar Refractivity
67.0749
Polarizability
25.098455
Polar Surface Area
29.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.67
LOG S
-4.33
Solubility (Water)
1.36e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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