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C22H15N2O6Cl | Cheminformatics

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C22H15N2O6Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C22H15N2O6Cl

Smiles : [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3ccco3)C2=O)c1)=O

InChI : InChI=1S/C22H15ClN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m1/s1

InChIK : HIRPYIFEBJWQMK-LJQANCHMSA-N

TotalMolweight : 438.822

Molweight : 438.822

MonoisotopicMass : 438.061865

CLogP : 2.2303

CLogS : -4.349

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 309.39

Relative PSA : 0.28204

PolarSurfaceArea : 116.57

Druglikeness : -4.5364

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.41935

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : this enantiomer

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