Molecule

ID:94303

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N₃OS
Molecular Mass
251.2288296
Exact Mass
251.03401755
Charge
0
InChI
InChI=1S/C8H8F3N3OS/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(16)14-12/h1-4H,12H2,(H2,13,14,16)
InChIKey
WVQIWFUZAIWEEJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
N(c1ccc(cc1)OC(F)(F)F)C(=S)NN
Calculated Properties
JChem
Acid pKa
9.483489
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.895546
LogD (pH = 7.4)
2.8984456
Log P
2.901916
Molar Refractivity
55.143
Polarizability
21.170967
Polar Surface Area
59.31
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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