Molecule

ID:115671

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅FN₂OS
Molecular Mass
302.3665032
Exact Mass
302.08891233
Charge
0
InChI
InChI=1S/C16H15FN2OS/c17-12-7-5-11(6-8-12)15-16(21(20)10-9-18)13-3-1-2-4-14(13)19-15/h1-8,19H,9-10,18H2
InChIKey
XXJHHCFFJKWMKZ-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)F
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)S(=O)CCN)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.888313
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9879177
LogD (pH = 7.4)
0.42798096
Log P
1.8705562
Molar Refractivity
84.7686
Polarizability
34.967617
Polar Surface Area
58.88
Rotatable Bonds
4
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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