Molecule

ID:93771

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁F₃N₂OS
Molecular Mass
324.3208496
Exact Mass
324.05441864
Charge
0
InChI
InChI=1S/C15H11F3N2OS/c16-15(17,18)11-6-8-12(9-7-11)19-14(22)20-13(21)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)
InChIKey
NCVFSEWBZJRTPZ-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)C(F)(F)F)NC(=O)c1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccc(cc1)C(F)(F)F)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.4990516
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
4.2059526
LogD (pH = 7.4)
3.2773604
Log P
4.487911
Molar Refractivity
83.7987
Polarizability
30.178015
Polar Surface Area
41.13
Rotatable Bonds
3
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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