Molecule
ID:82271
General Information
Molecular Formula
C₂₀H₁₉Cl₃N₃O₃PS₂
Molecular Mass
550.845921
Exact Mass
548.96710315
Charge
0
InChI
InChI=1S/C20H19Cl3N3O3PS2/c1-3-27-30(31,28-4-2)29-19-24-18(13-8-10-14(21)11-9-13)25-20(26-19)32-12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3
InChIKey
CJVZNAZBRWMGPK-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(SCc2c(Cl)cccc2Cl)nc(n1)c1ccc(cc1)Cl)OCC
Isomeric Smiles
n1c(nc(nc1c1ccc(cc1)Cl)SCc1c(cccc1Cl)Cl)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.992091
LogD (pH = 7.4)
8.992092
Log P
8.992092
Molar Refractivity
148.9663
Polarizability
54.23845
Polar Surface Area
66.36
Rotatable Bonds
10
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
No Data Available
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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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