Molecule
ID:85369
General Information
Molecular Formula
C₁₄H₁₅Cl₂N₂O₄PS
Molecular Mass
409.224661
Exact Mass
407.98671996
Charge
0
InChI
InChI=1S/C14H15Cl2N2O4PS/c1-19-8-12-7-13(22-23(24,20-2)21-3)18-14(17-12)9-4-10(15)6-11(16)5-9/h4-7H,8H2,1-3H3
InChIKey
ZGYYETDUNDRIRS-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(nc(n1)c1cc(Cl)cc(c1)Cl)OP(=S)(OC)OC
Isomeric Smiles
n1c(nc(cc1OP(=S)(OC)OC)COC)c1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.048957
LogD (pH = 7.4)
5.049007
Log P
5.049008
Molar Refractivity
108.9107
Polarizability
39.443523
Polar Surface Area
62.7
Rotatable Bonds
7
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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