Molecule

ID:80945

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₂Cl₂NPS
Molecular Mass
506.425741
Exact Mass
505.0587627
Charge
0
InChI
InChI=1S/C28H22ClNPS.ClH/c29-23-18-16-22(17-19-23)28-30-24(21-32-28)20-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,21H,20H2;1H/q+1;/p-1
InChIKey
CDCCBCQZGLZMQP-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)c1scc(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
n1c(c2ccc(cc2)Cl)scc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
14.436148
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.5137424
LogD (pH = 7.4)
7.5137873
Log P
7.5137877
Molar Refractivity
146.5248
Polarizability
53.86292
Polar Surface Area
12.89
Rotatable Bonds
6
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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