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C23H18N2O6 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

Molecular Formula : C23H18N2O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C23H18N2O6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(Cc1ccncc1)C1=O)/C1=O

InChI : InChI=1S/C23H18N2O6/c26-21(15-3-4-16-18(12-15)31-11-10-30-16)19-20(17-2-1-9-29-17)25(23(28)22(19)27)13-14-5-7-24-8-6-14/h1-9,12,20,26H,10-11,13H2/t20-/m1/s1

InChIK : SGCFDBYQYMJNHX-HXUWFJFHSA-N

TotalMolweight : 418.404

Molweight : 418.404

MonoisotopicMass : 418.116488

CLogP : 1.5238

CLogS : -2.54

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 303.08

Relative PSA : 0.28973

PolarSurfaceArea : 102.1

Druglikeness : -6.6161

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48387

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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