Molecule

ID:26528

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂N₂S
Molecular Mass
212.2191464
Exact Mass
212.02197564
Charge
0
InChI
InChI=1S/C9H6F2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
InChIKey
PYWJLXKHBXFBDN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)c1csc(n1)N)F
Isomeric Smiles
c1(nc(sc1)N)c1c(ccc(c1)F)F
Calculated Properties
JChem
Acid pKa
16.616554
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7941284
LogD (pH = 7.4)
2.8056927
Log P
2.8058422
Molar Refractivity
50.6371
Polarizability
19.576063
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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