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C25H19N2O5Br | Cheminformatics
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(4E,5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Molecular Formula : C25H19N2O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E,5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C25H19N2O5Br

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C25H19BrN2O5/c26-18-5-1-4-16(11-18)22-21(23(29)17-6-7-19-20(12-17)33-10-9-32-19)24(30)25(31)28(22)14-15-3-2-8-27-13-15/h1-8,11-13,22,29H,9-10,14H2/t22-/m1/s1

InChIK : OHWAFJIUPCKPPE-JOCHJYFZSA-N

TotalMolweight : 507.339

Molweight : 507.339

MonoisotopicMass : 506.047734

CLogP : 3.0603

CLogS : -3.692

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 332.02

Relative PSA : 0.22197

PolarSurfaceArea : 88.96

Druglikeness : -8.3679

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 1

StereoCon : this enantiomer

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


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