Molecule

ID:85347

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃Cl₄N₂O₃PS₂
Molecular Mass
612.356081
Exact Mass
609.96418196
Charge
0
InChI
InChI=1S/C23H23Cl4N2O3PS2/c1-4-30-33(34,31-5-2)32-22-15(12-16-18(24)8-6-9-19(16)25)14(3)28-23(29-22)35-13-17-20(26)10-7-11-21(17)27/h6-11H,4-5,12-13H2,1-3H3
InChIKey
YENLVBGLHPUGGG-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(SCc2c(Cl)cccc2Cl)nc(c1Cc1c(Cl)cccc1Cl)C)OCC
Isomeric Smiles
n1c(c(c(nc1SCc1c(cccc1Cl)Cl)C)Cc1c(cccc1Cl)Cl)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
9.610027
LogD (pH = 7.4)
9.613171
Log P
9.613211
Molar Refractivity
153.2569
Polarizability
59.85278
Polar Surface Area
53.47
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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