Molecule

ID:56816

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃N₃OS
Molecular Mass
359.7539696
Exact Mass
359.01069526
Charge
0
InChI
InChI=1S/C14H9ClF3N3OS/c1-2-7-3-4-10(23-7)8-5-11(14(16,17)18)21-12(19-8)6-9(20-21)13(15)22/h3-6H,2H2,1H3
InChIKey
OZXCYCLMBRYTAN-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)Cl
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)Cl)c1sc(cc1)CC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.9282384
LogD (pH = 7.4)
4.9282384
Log P
4.9282384
Molar Refractivity
91.6019
Polarizability
30.612629
Polar Surface Area
47.26
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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