Molecule

ID:96682

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₂O₄S
Molecular Mass
398.3563296
Exact Mass
398.05481257
Charge
0
InChI
InChI=1S/C17H13F3N2O4S/c1-2-26-16(25)15(24)13(14(23)12-8-5-9-27-12)22-21-11-7-4-3-6-10(11)17(18,19)20/h3-9,21H,2H2,1H3
InChIKey
MWQXPTFNZGVZCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)/C(=N/Nc1ccccc1C(F)(F)F)/C(=O)c1cccs1
Isomeric Smiles
N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccccc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.065448
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.7093983
LogD (pH = 7.4)
5.6273036
Log P
5.7105565
Molar Refractivity
93.0667
Polarizability
33.73705
Polar Surface Area
84.83
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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