Molecule

ID:96309

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClFN₂O₃PS₂
Molecular Mass
446.8836442
Exact Mass
446.00907694
Charge
0
InChI
InChI=1S/C17H17ClFN2O3PS2/c1-5-9-27-17-20-11(2)12(10-13-14(18)7-6-8-15(13)19)16(21-17)24-25(26,22-3)23-4/h1,6-8H,9-10H2,2-4H3
InChIKey
ZTZZVJZIZMRGGW-UHFFFAOYSA-N
Canonic Smiles
C#CCSc1nc(C)c(c(n1)OP(=S)(OC)OC)Cc1c(F)cccc1Cl
Isomeric Smiles
n1c(nc(c(c1OP(=S)(OC)OC)Cc1c(cccc1F)Cl)C)SCC#C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.731268
LogD (pH = 7.4)
5.733741
Log P
5.7337728
Molar Refractivity
112.5293
Polarizability
43.216526
Polar Surface Area
53.47
Rotatable Bonds
8
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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