Molecule

ID:12552

General Information
Structure
MolImage
Molecular Formula
C₈H₆FN₃S
Molecular Mass
195.2167432
Exact Mass
195.02664643
Charge
0
InChI
InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
WRSVCKNLHZWSNJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nnc(s1)N
Isomeric Smiles
n1nc(sc1c1ccc(cc1)F)N
Calculated Properties
JChem
Acid pKa
14.894863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.771081
LogD (pH = 7.4)
1.771088
Log P
1.7710881
Molar Refractivity
60.8809
Polarizability
18.359982
Polar Surface Area
51.8
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
No Data Available
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Molecule Details
References
Bioactivity
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