Molecule

ID:113628

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅FN₂S
Molecular Mass
286.3671032
Exact Mass
286.09399771
Charge
0
InChI
InChI=1S/C16H15FN2S/c17-12-7-5-11(6-8-12)15-16(20-10-9-18)13-3-1-2-4-14(13)19-15/h1-8,19H,9-10,18H2
InChIKey
DDOGPCPXKQEPLW-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c([nH]c2c1cccc2)c1ccc(cc1)F
Isomeric Smiles
c1([nH]c2c(c1SCCN)cccc2)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.539839
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.36630875
LogD (pH = 7.4)
1.311237
Log P
3.3534842
Molar Refractivity
83.2865
Polarizability
34.464638
Polar Surface Area
41.81
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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