Molecule

ID:95243

General Information
Structure
Molecular Formula
C₂₂H₂₇ClF₃N₃O₂S
Molecular Mass
489.9818896
Exact Mass
489.14646046
Charge
0
InChI
InChI=1S/C22H27ClF3N3O2S/c1-2-3-4-6-17-7-9-19(10-8-17)32(30,31)29-12-5-11-28(13-14-29)21-20(23)15-18(16-27-21)22(24,25)26/h7-10,15-16H,2-6,11-14H2,1H3
InChIKey
SPCJTLICVCBRFV-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(N1CCN(c2ncc(cc2Cl)C(F)(F)F)CCC1)c1ccc(cc1)CCCCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.970706
LogD (pH = 7.4)
5.975146
Log P
5.9752026
Molar Refractivity
121.8036
Polarizability
46.049603
Polar Surface Area
53.51
Rotatable Bonds
7
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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