Molecule

ID:57735

General Information
Structure
Molecular Formula
C₉H₆FNS₂
Molecular Mass
211.2790432
Exact Mass
210.99256942
Charge
0
InChI
InChI=1S/C9H6FNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey
MWMWTZPSWBGHNI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1csc(n1)S
Isomeric Smiles
n1c(scc1c1ccc(cc1)F)S
Calculated Properties
JChem
Acid pKa
7.065024
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.574042
LogD (pH = 7.4)
3.1190734
Log P
3.5852735
Molar Refractivity
53.7301
Polarizability
21.768469
Polar Surface Area
12.89
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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