Molecule

ID:85356

General Information
Structure
Molecular Formula
C₁₈H₂₂ClN₂O₄PS
Molecular Mass
428.870041
Exact Mass
428.0726425
Charge
0
InChI
InChI=1S/C18H22ClN2O4PS/c1-5-23-26(27,24-6-2)25-17-11-15(9-13(4)22)20-18(21-17)14-8-7-12(3)16(19)10-14/h7-8,10-11H,5-6,9H2,1-4H3
InChIKey
VWCPDJRNBJSJMB-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1cc(CC(=O)C)nc(n1)c1ccc(c(c1)Cl)C)OCC
Isomeric Smiles
n1c(nc(cc1OP(=S)(OCC)OCC)CC(=O)C)c1ccc(c(c1)Cl)C
Calculated Properties
JChem
Acid pKa
12.691995
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.1704254
LogD (pH = 7.4)
6.1706786
Log P
6.170684
Molar Refractivity
122.0861
Polarizability
44.17353
Polar Surface Area
70.54
Rotatable Bonds
9
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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