Molecule

ID:37892

General Information
Structure
Molecular Formula
C₁₄H₁₁F₃N₂O₂S
Molecular Mass
328.3095496
Exact Mass
328.04933326
Charge
0
InChI
InChI=1S/C14H11F3N2O2S/c1-8(12(20)21)22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-8H,1H3,(H,20,21)
InChIKey
WUJPUDGNAYCPGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc(cc(n1)c1ccccc1)C(F)(F)F)C
Isomeric Smiles
c1(nc(C(F)(F)F)cc(n1)c1ccccc1)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.7910225
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.677645
LogD (pH = 7.4)
1.1222531
Log P
4.388927
Molar Refractivity
76.5192
Polarizability
29.684711
Polar Surface Area
63.08
Rotatable Bonds
5
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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