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C27H22NO5Br | Cheminformatics
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(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

Molecular Formula : C27H22NO5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C27H22NO5Br

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(CCc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C27H22BrNO5/c28-20-8-4-7-18(15-20)24-23(25(30)19-9-10-21-22(16-19)34-14-13-33-21)26(31)27(32)29(24)12-11-17-5-2-1-3-6-17/h1-10,15-16,24,30H,11-14H2/t24-/m1/s1

InChIK : KMPBDTZDCRSTHZ-XMMPIXPASA-N

TotalMolweight : 520.378

Molweight : 520.378

MonoisotopicMass : 519.068135

CLogP : 4.4913

CLogS : -4.599

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 347.02

Relative PSA : 0.18077

PolarSurfaceArea : 76.07

Druglikeness : -8.1767

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

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


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