Molecule
ID:94503
General Information
Molecular Formula
C₁₆H₁₇F₂N₃O₂S
Molecular Mass
353.3868864
Exact Mass
353.10095424
Charge
0
InChI
InChI=1S/C16H17F2N3O2S/c1-2-23-15(22)14-13(11-9-10(17)3-4-12(11)18)20-16(24-14)21-7-5-19-6-8-21/h3-4,9,19H,2,5-8H2,1H3
InChIKey
GCHBIPZTQNNMDX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1c1cc(F)ccc1F)N1CCNCC1
Isomeric Smiles
s1c(nc(c1C(=O)OCC)c1c(ccc(c1)F)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.81536096
LogD (pH = 7.4)
2.4447289
Log P
3.699608
Molar Refractivity
87.6787
Polarizability
34.053402
Polar Surface Area
54.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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