Molecule

ID:128167

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉Cl₂N₂O₅PS₂
Molecular Mass
401.267321
Exact Mass
399.98500571
Charge
0
InChI
InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19?/m1/s1
InChIKey
PBUUPFTVAPUWDE-HSLMEMBISA-N
Canonic Smiles
ClCCN(P1(=O)OCC[C@H](N1)SCCS(=O)(=O)O)CCCl
Isomeric Smiles
O=P1(N[C@@H](CCO1)SCCS(=O)(=O)O)N(CCCl)CCCl
Calculated Properties
JChem
Acid pKa
-0.90017563
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3189166
LogD (pH = 7.4)
-2.3190322
Log P
-0.8349709
Molar Refractivity
84.8553
Polarizability
34.935963
Polar Surface Area
95.94
Rotatable Bonds
9
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
References
Bioactivity
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