Molecule

ID:85387

General Information
Structure
Molecular Formula
C₂₁H₂₁Cl₂O₅PS
Molecular Mass
487.333201
Exact Mass
486.02243676
Charge
0
InChI
InChI=1S/C21H21Cl2O5PS/c1-4-25-29(30,26-5-2)28-15-7-8-16-13(3)17(21(24)27-20(16)12-15)10-14-6-9-18(22)19(23)11-14/h6-9,11-12H,4-5,10H2,1-3H3
InChIKey
ZGLJLEYILCHRDP-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccc(c(c1)Cl)Cl)OCC
Isomeric Smiles
o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OCC)OCC)C)Cc1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.6667433
LogD (pH = 7.4)
6.6667433
Log P
6.6667433
Molar Refractivity
123.7998
Polarizability
48.885155
Polar Surface Area
53.99
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
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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