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C22H17NO6S | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

Molecular Formula : C22H17NO6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

MolecularFormula : C22H17NO6S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(Cc1ccco1)C1=O)/C1=O

InChI : InChI=1S/C22H17NO6S/c24-20(13-5-6-15-16(11-13)29-9-8-28-15)18-19(17-4-2-10-30-17)23(22(26)21(18)25)12-14-3-1-7-27-14/h1-7,10-11,19,24H,8-9,12H2/t19-/m0/s1

InChIK : SKELYDZAJYJOOU-IBGZPJMESA-N

TotalMolweight : 423.444

Molweight : 423.444

MonoisotopicMass : 423.077659

CLogP : 2.3913

CLogS : -3.345

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 300.26

Relative PSA : 0.32372

PolarSurfaceArea : 117.45

Druglikeness : -5.2904

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Amides : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione


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