Molecule

ID:84321

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄Cl₂NO₃PS₂
Molecular Mass
398.264921
Exact Mass
396.9529773
Charge
0
InChI
InChI=1S/C13H14Cl2NO3PS2/c1-8-9(7-22-20(21,17-2)18-3)13(16-19-8)12-10(14)5-4-6-11(12)15/h4-6H,7H2,1-3H3
InChIKey
ZNHFPTRPSAKFAR-UHFFFAOYSA-N
Canonic Smiles
COP(=S)(SCc1c(C)onc1c1c(Cl)cccc1Cl)OC
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CSP(=S)(OC)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.0283356
LogD (pH = 7.4)
5.028337
Log P
5.028337
Molar Refractivity
98.1667
Polarizability
39.52128
Polar Surface Area
44.49
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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