Molecule

ID:9638

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NS
Molecular Mass
267.2695296
Exact Mass
267.03295492
Charge
0
InChI
InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H
InChIKey
RKGYJVASTMCSHZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(c1)Nc1c(S2)cccc1)(F)F
Isomeric Smiles
c12c(Sc3c(N1)cc(cc3)C(F)(F)F)cccc2
Calculated Properties
JChem
Acid pKa
17.498087
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5065236
LogD (pH = 7.4)
4.5065236
Log P
4.5065236
Molar Refractivity
67.144
Polarizability
24.377645
Polar Surface Area
12.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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