Molecule

ID:94432

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClF₃N₃OS
Molecular Mass
371.7646696
Exact Mass
371.01069526
Charge
0
InChI
InChI=1S/C15H9ClF3N3OS/c16-11-3-1-2-4-12(11)22-13(20-21-14(22)24)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H,(H,21,24)
InChIKey
ISJANQITMZGDEJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1n1c(S)nnc1c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1c(S)n(c2c(cccc2)Cl)c(n1)c1ccc(cc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
7.0428767
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.321445
LogD (pH = 7.4)
4.8449864
Log P
5.3334
Molar Refractivity
104.6824
Polarizability
33.51602
Polar Surface Area
39.94
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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