Molecule
ID:85386
General Information
Molecular Formula
C₂₁H₂₂Cl₂N₃O₃PS
Molecular Mass
498.362441
Exact Mass
497.04965457
Charge
0
InChI
InChI=1S/C21H22Cl2N3O3PS/c1-4-27-30(31,28-5-2)29-21-16(12-15-9-10-17(22)18(23)13-15)14(3)25-20(26-21)19-8-6-7-11-24-19/h6-11,13H,4-5,12H2,1-3H3
InChIKey
JQKHXGCOBSHDBH-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(nc(c1Cc1ccc(c(c1)Cl)Cl)C)c1ccccn1)OCC
Isomeric Smiles
n1c(c(c(nc1c1ccccn1)C)Cc1cc(c(cc1)Cl)Cl)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.2085032
LogD (pH = 7.4)
7.208683
Log P
7.2086854
Molar Refractivity
139.1628
Polarizability
50.943027
Polar Surface Area
66.36
Rotatable Bonds
9
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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