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C23H21N2O5FS | Cheminformatics
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[(E)-3-cyano-4-(4-fluorophenyl)-4-morpholin-4-yl-2-oxobut-3-enyl] 4-oxo-4-thiophen-2-ylbutanoate

Molecular Formula : C23H21N2O5FS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[(E)-3-cyano-4-(4-fluorophenyl)-4-morpholin-4-yl-2-oxobut-3-enyl] 4-oxo-4-thiophen-2-ylbutanoate is a drug-like molecule.

MolName : [(E)-3-cyano-4-(4-fluorophenyl)-4-morpholin-4-yl-2-oxobut-3-enyl] 4-oxo-4-thiophen-2-ylbutanoate

MolecularFormula : C23H21N2O5FS

Smiles : N#C/C(/C(COC(CCC(c1cccs1)=O)=O)=O)=C(/c(cc1)ccc1F)\N1CCOCC1

InChI : InChI=1S/C23H21FN2O5S/c24-17-5-3-16(4-6-17)23(26-9-11-30-12-10-26)18(14-25)20(28)15-31-22(29)8-7-19(27)21-2-1-13-32-21/h1-6,13H,7-12,15H2

InChIK : BOHBXZMERYTILV-UHFFFAOYSA-N

TotalMolweight : 456.493

Molweight : 456.493

MonoisotopicMass : 456.115521

CLogP : 2.4754

CLogS : -4.031

H Acceptors : 7

TotalSurfaceArea : 346.31

Relative PSA : 0.27891

PolarSurfaceArea : 124.94

Druglikeness : -2.7705

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.53125

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 10

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 9

Symmetricatoms : 4

StereoCon :

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1 - [(E)-3-cyano-4-(4-fluorophenyl)-4-morpholin-4-yl-2-oxobut-3-enyl] 4-oxo-4-thiophen-2-ylbutanoate
2 - [(E)-3-cyano-4-(4-fluorophenyl)-4-morpholin-4-yl-2-oxobut-3-enyl] 4-oxo-4-thiophen-2-ylbutanoate
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