Molecule

ID:94070

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂OS
Molecular Mass
196.2015032
Exact Mass
196.01066201
Charge
0
InChI
InChI=1S/C8H5FN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
XKMWJXQWLNRDRC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
6.580698
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8663188
LogD (pH = 7.4)
1.1149503
Log P
1.8996149
Molar Refractivity
59.7847
Polarizability
18.502855
Polar Surface Area
38.92
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
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Molecule Details
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References
Bioactivity
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