Molecule

ID:85364

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClN₂O₂PS
Molecular Mass
432.903341
Exact Mass
432.08281326
Charge
0
InChI
InChI=1S/C21H22ClN2O2PS/c1-4-25-27(28,5-2)26-20-14-19(16-9-7-6-8-10-16)23-21(24-20)17-12-11-15(3)18(22)13-17/h6-14H,4-5H2,1-3H3
InChIKey
HWVPPHQXQCKMEZ-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1cc(nc(n1)c1ccc(c(c1)Cl)C)c1ccccc1)CC
Isomeric Smiles
n1c(nc(cc1OP(=S)(OCC)CC)c1ccccc1)c1ccc(c(c1)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.244302
LogD (pH = 7.4)
7.2451935
Log P
7.2452044
Molar Refractivity
130.5312
Polarizability
48.8196
Polar Surface Area
44.24
Rotatable Bonds
7
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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