Molecule

ID:116187

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂OS
Molecular Mass
252.3078232
Exact Mass
252.07326227
Charge
0
InChI
InChI=1S/C12H13FN2OS/c13-9-2-1-3-10-11(9)15-12(17-10)16-8-4-6-14-7-5-8/h1-3,8,14H,4-7H2
InChIKey
BBSUXWLQGATKPI-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)OC1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cccc2F)OC1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.78087837
LogD (pH = 7.4)
0.06354061
Log P
2.4265106
Molar Refractivity
63.438
Polarizability
25.985106
Polar Surface Area
34.15
Rotatable Bonds
2
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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