Molecule

ID:37900

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂O₄S
Molecular Mass
374.3349296
Exact Mass
374.05481257
Charge
0
InChI
InChI=1S/C15H13F3N2O4S/c16-15(17,18)12-9-11(10-5-2-1-3-6-10)19-14(20-12)25(23,24)8-4-7-13(21)22/h1-3,5-6,9H,4,7-8H2,(H,21,22)
InChIKey
ABLRUDJEJGFGLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1ccccc1
Isomeric Smiles
c1(S(=O)(=O)CCCC(=O)O)nc(C(F)(F)F)cc(n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5583782
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.0859658
LogD (pH = 7.4)
-0.33566442
Log P
3.021451
Molar Refractivity
82.4938
Polarizability
32.741776
Polar Surface Area
97.22
Rotatable Bonds
7
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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