Molecule

ID:40588

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃N₃OS
Molecular Mass
263.2395296
Exact Mass
263.03401755
Charge
0
InChI
InChI=1S/C9H8F3N3OS/c1-5-2-7(9(10,11)12)15(14-5)8-13-6(3-16)4-17-8/h2,4,16H,3H2,1H3
InChIKey
WRCVSUNIPJDPEP-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)n1nc(cc1C(F)(F)F)C
Isomeric Smiles
c1(nn(c(c1)C(F)(F)F)c1nc(cs1)CO)C
Calculated Properties
JChem
Acid pKa
13.938369
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6453683
LogD (pH = 7.4)
1.6454479
Log P
1.645449
Molar Refractivity
55.8378
Polarizability
20.21141
Polar Surface Area
50.94
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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