Molecule

ID:116177

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₂OS
Molecular Mass
248.2760632
Exact Mass
248.04196214
Charge
0
InChI
InChI=1S/C12H9FN2OS/c13-9-4-1-5-10-11(9)15-12(17-10)14-7-8-3-2-6-16-8/h1-6H,7H2,(H,14,15)
InChIKey
ICOSRMKHEPCNRW-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)NCc1ccco1
Isomeric Smiles
n1c(sc2c1c(F)ccc2)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.92428
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1977882
LogD (pH = 7.4)
3.1979198
Log P
3.1979215
Molar Refractivity
64.0157
Polarizability
24.725405
Polar Surface Area
38.06
Rotatable Bonds
3
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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