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C24H18N2O8 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C24H18N2O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C24H18N2O8

Smiles : [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3ccco3)C2=O)cc1)=O

InChI : InChI=1S/C24H18N2O8/c27-22(15-5-8-18-19(12-15)34-11-10-33-18)20-21(14-3-6-16(7-4-14)26(30)31)25(24(29)23(20)28)13-17-2-1-9-32-17/h1-9,12,21,27H,10-11,13H2/t21-/m1/s1

InChIK : NVWBLOMHXKOYRQ-OAQYLSRUSA-N

TotalMolweight : 462.413

Molweight : 462.413

MonoisotopicMass : 462.106318

CLogP : 1.6031

CLogS : -3.795

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 327.99

Relative PSA : 0.32702

PolarSurfaceArea : 135.03

Druglikeness : -11.601

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.44118

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

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


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