Molecule

ID:86497

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClN₂O₃PS₂
Molecular Mass
420.914241
Exact Mass
420.04979888
Charge
0
InChI
InChI=1S/C16H22ClN2O3PS2/c1-4-22-23(20,19-12(2)3)25-11-14-10-24-16(18-14)9-21-15-7-5-13(17)6-8-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,20)
InChIKey
WOHBFPGZJPAZLH-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(NC(C)C)SCc1csc(n1)COc1ccc(cc1)Cl
Isomeric Smiles
P(=O)(SCc1csc(n1)COc1ccc(cc1)Cl)(NC(C)C)OCC
Calculated Properties
JChem
Acid pKa
13.911742
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6668289
LogD (pH = 7.4)
3.6668546
Log P
3.666855
Molar Refractivity
104.9143
Polarizability
41.431526
Polar Surface Area
60.45
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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