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C23H16N3O5Cl | Cheminformatics

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

Molecular Formula : C23H16N3O5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

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

MolecularFormula : C23H16N3O5Cl

Smiles : [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3cnccc3)C2=O)c1)=O

InChI : InChI=1S/C23H16ClN3O5/c24-17-8-6-15(7-9-17)21(28)19-20(16-4-1-5-18(11-16)27(31)32)26(23(30)22(19)29)13-14-3-2-10-25-12-14/h1-12,20,28H,13H2/t20-/m1/s1

InChIK : HVCYDIBZADLBHJ-HXUWFJFHSA-N

TotalMolweight : 449.849

Molweight : 449.849

MonoisotopicMass : 449.077849

CLogP : 2.0407

CLogS : -3.872

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 318.46

Relative PSA : 0.26415

PolarSurfaceArea : 116.32

Druglikeness : -4.4847

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

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