Molecule

ID:94504

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈FN₃O₂S
Molecular Mass
335.3964232
Exact Mass
335.11037605
Charge
0
InChI
InChI=1S/C16H18FN3O2S/c1-2-22-15(21)14-13(11-4-3-5-12(17)10-11)19-16(23-14)20-8-6-18-7-9-20/h3-5,10,18H,2,6-9H2,1H3
InChIKey
LFTBELSKZHZNLD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1c1cccc(c1)F)N1CCNCC1
Isomeric Smiles
s1c(nc(c1C(=O)OCC)c1cccc(c1)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6718952
LogD (pH = 7.4)
2.3007526
Log P
3.556906
Molar Refractivity
87.4623
Polarizability
34.31447
Polar Surface Area
54.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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