Molecule
ID:82079
General Information
Molecular Formula
C₂₁H₂₂Cl₃NO₄S
Molecular Mass
490.82768
Exact Mass
489.03351223
Charge
0
InChI
InChI=1S/C21H22Cl3NO4S/c1-3-21(9-4-5-10-25(2)20(21)26)14-7-6-8-15(11-14)29-30(27,28)19-13-17(23)16(22)12-18(19)24/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKey
SDCJLYHANDIOOM-UHFFFAOYSA-N
Canonic Smiles
CCC1(CCCCN(C1=O)C)c1cccc(c1)OS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)Oc1cccc(c1)C1(C(=O)N(C)CCCC1)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.2395372
LogD (pH = 7.4)
6.2395372
Log P
6.2395372
Molar Refractivity
119.4249
Polarizability
47.556942
Polar Surface Area
63.68
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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