Molecule

ID:5369

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₃N₃OS₂
Molecular Mass
309.3311096
Exact Mass
309.02173862
Charge
0
InChI
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
InChIKey
HDKGQVZBBSICLG-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
Isomeric Smiles
FC(F)(F)c1c2c(n(C)n1)sc(c2)C(=O)NCCS
Calculated Properties
JChem
Acid pKa
10.071267
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4315329
LogD (pH = 7.4)
2.4306855
Log P
2.4315438
Molar Refractivity
79.1552
Polarizability
25.340845
Polar Surface Area
46.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.84
LOG S
-3.87
Solubility (Water)
4.21e-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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