Molecule

ID:51978

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N₃S
Molecular Mass
235.2294296
Exact Mass
235.03910293
Charge
0
InChI
InChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKey
DJHSXXYKSJQDKZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1C(F)(F)F
Isomeric Smiles
NNC(=S)Nc1c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.148847
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.342234
LogD (pH = 7.4)
2.341283
Log P
2.348653
Molar Refractivity
58.0464
Polarizability
20.397793
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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