Molecule

ID:97668

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₂O₂S
Molecular Mass
326.2936696
Exact Mass
326.0336832
Charge
0
InChI
InChI=1S/C14H9F3N2O2S/c1-21-13(20)10-5-7-8(14(15,16)17)6-9(18-12(7)19-10)11-3-2-4-22-11/h2-6H,1H3,(H,18,19)
InChIKey
XHIDSUTYCKJNGS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1cccs1
Isomeric Smiles
s1cccc1c1cc(c2c(n1)[nH]c(c2)C(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.490424
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8330934
LogD (pH = 7.4)
3.8302577
Log P
3.8333478
Molar Refractivity
74.4708
Polarizability
29.117443
Polar Surface Area
54.98
Rotatable Bonds
4
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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