Molecule

ID:84452

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₂O₄PS₂
Molecular Mass
324.356741
Exact Mass
324.03673566
Charge
0
InChI
InChI=1S/C10H17N2O4PS2/c1-3-5-18-17(15,16-4-2)19-7-8-6-9(13)12-10(14)11-8/h6H,3-5,7H2,1-2H3,(H2,11,12,13,14)
InChIKey
FSLAQOJRIPBXOZ-UHFFFAOYSA-N
Canonic Smiles
CCCSP(=O)(SCc1cc(=O)[nH]c(=O)[nH]1)OCC
Isomeric Smiles
[nH]1c(=O)[nH]c(cc1=O)CSP(=O)(SCCC)OCC
Calculated Properties
JChem
Acid pKa
9.690334
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9295245
LogD (pH = 7.4)
0.9273576
Log P
0.92955214
Molar Refractivity
80.299
Polarizability
30.935287
Polar Surface Area
84.5
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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