Molecule

ID:116803

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂S
Molecular Mass
194.2286832
Exact Mass
194.03139745
Charge
0
InChI
InChI=1S/C9H7FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
InChIKey
GWYZXHXGBADGGC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.5145116
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2611916
LogD (pH = 7.4)
2.1553144
Log P
2.3962
Molar Refractivity
61.7059
Polarizability
20.12637
Polar Surface Area
17.82
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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