Molecule

ID:61131

General Information
Structure
MolImage
Molecular Formula
C₇H₈FN₃O₂S
Molecular Mass
217.2207232
Exact Mass
217.03212573
Charge
0
InChI
InChI=1S/C7H8FN3O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,(H4,9,10,11)
InChIKey
SZDPXDDUQKHKII-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(NC(=N)N)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.353879
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.12554438
LogD (pH = 7.4)
0.4366698
Log P
0.44686946
Molar Refractivity
59.269
Polarizability
19.138813
Polar Surface Area
96.04
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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