Molecule

ID:96322

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁ClFO₅PS
Molecular Mass
470.8786042
Exact Mass
470.0519873
Charge
0
InChI
InChI=1S/C21H21ClFO5PS/c1-4-6-14-15-10-9-13(28-29(30,25-2)26-3)11-20(15)27-21(24)16(14)12-17-18(22)7-5-8-19(17)23/h5,7-11H,4,6,12H2,1-3H3
InChIKey
BONQDFADOWDBAS-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2c1ccc(c2)OP(=S)(OC)OC
Isomeric Smiles
o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OC)OC)CCC)Cc1c(cccc1Cl)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.380922
LogD (pH = 7.4)
6.380922
Log P
6.380922
Molar Refractivity
118.9162
Polarizability
46.668854
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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