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C25H20N2O5 | Cheminformatics
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(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Molecular Formula : C25H20N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C25H20N2O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1ccccc1)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C25H20N2O5/c28-23(18-8-9-19-20(13-18)32-12-11-31-19)21-22(17-6-2-1-3-7-17)27(25(30)24(21)29)15-16-5-4-10-26-14-16/h1-10,13-14,22,28H,11-12,15H2/t22-/m1/s1

InChIK : MTXYWMRRUNRKCX-JOCHJYFZSA-N

TotalMolweight : 428.443

Molweight : 428.443

MonoisotopicMass : 428.137223

CLogP : 2.3351

CLogS : -2.858

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 313.39

Relative PSA : 0.23517

PolarSurfaceArea : 88.96

Druglikeness : -6.5779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : this enantiomer

Click to Load Molecule:
1 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
2 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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