Molecule

ID:98453

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂S
Molecular Mass
194.2286832
Exact Mass
194.03139745
Charge
0
InChI
InChI=1S/C9H7FN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey
XBHHILITQUEDDC-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1cccc(c1)F)N
Calculated Properties
JChem
Acid pKa
16.694387
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6479633
LogD (pH = 7.4)
2.6629457
Log P
2.6631403
Molar Refractivity
50.4207
Polarizability
19.835154
Polar Surface Area
38.91
Rotatable Bonds
1
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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