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C21H19N2O7Cl | Cheminformatics

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

Molecular Formula : C21H19N2O7Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

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

MolecularFormula : C21H19N2O7Cl

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

InChI : InChI=1S/C21H19ClN2O7/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(12-14)24(29)30)23(21(28)20(17)27)8-10-31-11-9-25/h1-7,12,18,25-26H,8-11H2/t18-/m1/s1

InChIK : HTUIKHMPSNUUPD-GOSISDBHSA-N

TotalMolweight : 446.842

Molweight : 446.842

MonoisotopicMass : 446.08808

CLogP : 1.0106

CLogS : -3.058

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 317.57

Relative PSA : 0.30308

PolarSurfaceArea : 132.89

Druglikeness : -7.579

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : low

Nasty Functions : aromatic nitro

Shape Index : 0.48387

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : racemate

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