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C23H19N4O5Br | Cheminformatics

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C23H19N4O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C23H19N4O5Br

Smiles : [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCCn3cncc3)C2=O)c1)=O

InChI : InChI=1S/C23H19BrN4O5/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(13-16)28(32)33)27(23(31)22(19)30)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,20,29H,2,10-11H2/t20-/m1/s1

InChIK : CUBRHJZPPRMEMS-HXUWFJFHSA-N

TotalMolweight : 511.331

Molweight : 511.331

MonoisotopicMass : 510.053882

CLogP : 1.6644

CLogS : -3.127

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 338.39

Relative PSA : 0.26889

PolarSurfaceArea : 121.25

Druglikeness : -4.7096

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : this enantiomer

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