Molecule

ID:115178

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₃N₃O₄S
Molecular Mass
399.3443896
Exact Mass
399.05006154
Charge
0
InChI
InChI=1S/C16H12F3N3O4S/c1-2-25-15(24)12-10-7-27-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)26-16(17,18)19/h3-7H,2,20H2,1H3
InChIKey
FEMWLOWGMUYRPQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c2ccc(cc2)OC(F)(F)F)c(=O)c2c1csc2N
Isomeric Smiles
c12c(c(nn(c1=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC)csc2N
Calculated Properties
JChem
Acid pKa
17.441036
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.610922
LogD (pH = 7.4)
4.610922
Log P
4.610922
Molar Refractivity
86.0196
Polarizability
32.987827
Polar Surface Area
94.22
Rotatable Bonds
6
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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