Molecule

ID:85357

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆ClN₂O₃PS
Molecular Mass
440.923801
Exact Mass
440.10902801
Charge
0
InChI
InChI=1S/C20H26ClN2O3PS/c1-7-24-27(28,25-8-2)26-20-17(11-13(3)4)15(6)22-19(23-20)16-10-9-14(5)18(21)12-16/h9-10,12H,3,7-8,11H2,1-2,4-6H3
InChIKey
YIRLMNLNKAMHHF-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(nc(c1CC(=C)C)C)c1ccc(c(c1)Cl)C)OCC
Isomeric Smiles
n1c(nc(c(c1OP(=S)(OCC)OCC)CC(=C)C)C)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.22563
LogD (pH = 7.4)
7.230589
Log P
7.2306523
Molar Refractivity
130.7602
Polarizability
47.440865
Polar Surface Area
53.47
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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