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C25H21NO6 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

Molecular Formula : C25H21NO6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)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-(2-phenylethyl)pyrrolidine-2,3-dione

MolecularFormula : C25H21NO6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(CCc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C25H21NO6/c27-23(17-8-9-18-20(15-17)32-14-13-31-18)21-22(19-7-4-12-30-19)26(25(29)24(21)28)11-10-16-5-2-1-3-6-16/h1-9,12,15,22,27H,10-11,13-14H2/t22-/m1/s1

InChIK : MMGJOMPBMWKGMF-JOCHJYFZSA-N

TotalMolweight : 431.443

Molweight : 431.443

MonoisotopicMass : 431.136889

CLogP : 2.9548

CLogS : -3.447

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 318.08

Relative PSA : 0.24157

PolarSurfaceArea : 89.21

Druglikeness : -6.4054

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 8

Symmetricatoms : 2

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