Molecule

ID:37883

General Information
Structure
Molecular Formula
C₁₆H₁₅F₃N₂O₅S
Molecular Mass
404.3609096
Exact Mass
404.06537725
Charge
0
InChI
InChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
InChIKey
CRTONYYTUQIFLW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nc(nc(c1)C(F)(F)F)S(=O)(=O)CCCC(=O)O
Isomeric Smiles
c1(S(=O)(=O)CCCC(=O)O)nc(cc(n1)C(F)(F)F)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.499647
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.8717657
LogD (pH = 7.4)
-0.5117111
Log P
2.8637798
Molar Refractivity
88.957
Polarizability
35.30828
Polar Surface Area
106.45
Rotatable Bonds
8
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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