Molecule

ID:115738

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈FN₃O₂S
Molecular Mass
287.3536232
Exact Mass
287.11037605
Charge
0
InChI
InChI=1S/C12H18FN3O2S/c13-11-1-3-12(4-2-11)15-6-8-16(9-7-15)19(17,18)10-5-14/h1-4H,5-10,14H2
InChIKey
HFKIFXBUQRIWHU-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(N1CCN(c2ccc(cc2)F)CC1)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5407317
LogD (pH = 7.4)
-0.9340776
Log P
0.14824975
Molar Refractivity
72.6989
Polarizability
28.35066
Polar Surface Area
66.64
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
No Data Available
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Molecule Details
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References
Bioactivity
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