Molecule

ID:51974

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃N₃S
Molecular Mass
269.6744896
Exact Mass
269.00013058
Charge
0
InChI
InChI=1S/C8H7ClF3N3S/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)
InChIKey
DHMWCLUJROEWGO-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
NNC(=S)Nc1cc(c(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.348939
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.946312
LogD (pH = 7.4)
2.948003
Log P
2.9526978
Molar Refractivity
62.8512
Polarizability
22.382627
Polar Surface Area
50.08
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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