Molecule

ID:96298

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClFN₂O₃PS₂
Molecular Mass
450.9154042
Exact Mass
450.04037707
Charge
0
InChI
InChI=1S/C17H21ClFN2O3PS2/c1-5-22-25(26,23-6-2)24-16-11(3)12(4)20-17(21-16)27-10-13-14(18)8-7-9-15(13)19/h7-9H,5-6,10H2,1-4H3
InChIKey
CLBIADIRDRSPRK-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(SCc2c(F)cccc2Cl)nc(c1C)C)OCC
Isomeric Smiles
n1c(c(c(nc1SCc1c(cccc1Cl)F)C)C)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.3608847
LogD (pH = 7.4)
6.365349
Log P
6.365406
Molar Refractivity
114.3629
Polarizability
44.29997
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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