Molecule
ID:122215
General Information
Molecular Formula
C₁₂H₁₇F₂N₃O₄S
Molecular Mass
337.3428864
Exact Mass
337.09078348
Charge
0
InChI
InChI=1S/C12H17F2N3O4S/c1-7-10(8(2)17(15-7)12(13)14)22(20,21)16-5-3-4-9(6-16)11(18)19/h9,12H,3-6H2,1-2H3,(H,18,19)
InChIKey
NNZWLENXMIIWJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C(F)F
Isomeric Smiles
S(=O)(=O)(c1c(n(nc1C)C(F)F)C)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.8195357
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7443288
LogD (pH = 7.4)
-2.3131518
Log P
0.9411966
Molar Refractivity
84.8907
Polarizability
28.463144
Polar Surface Area
92.5
Rotatable Bonds
3
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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