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C25H22N3O5Br | Cheminformatics
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(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

Molecular Formula : C25H22N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

MolecularFormula : C25H22N3O5Br

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c(cc1)ccc1Br)N(CCCn1cncc1)C1=O)/C1=O

InChI : InChI=1S/C25H22BrN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,22,30H,1,9-10,12-13H2/t22-/m0/s1

InChIK : PKHYRPKXPQEACI-QFIPXVFZSA-N

TotalMolweight : 524.37

Molweight : 524.37

MonoisotopicMass : 523.074283

CLogP : 2.7352

CLogS : -2.849

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 348.74

Relative PSA : 0.23103

PolarSurfaceArea : 93.89

Druglikeness : -6.7592

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : this enantiomer

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