Molecule

ID:58951

General Information
Structure
Molecular Formula
C₈H₆F₂N₂OS
Molecular Mass
216.2078464
Exact Mass
216.01689026
Charge
0
InChI
InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
InChIKey
HJMVPNAZPFZXCP-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc2c(c1)nc([nH]2)S)F
Isomeric Smiles
C(F)(F)Oc1ccc2[nH]c(nc2c1)S
Calculated Properties
JChem
Acid pKa
7.2907553
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.743913
LogD (pH = 7.4)
2.46616
Log P
2.8060482
Molar Refractivity
48.9237
Polarizability
19.694752
Polar Surface Area
37.91
Rotatable Bonds
2
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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