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C20H17N2O6Cl | Cheminformatics

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

Molecular Formula : C20H17N2O6Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

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

MolecularFormula : C20H17N2O6Cl

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

InChI : InChI=1S/C20H17ClN2O6/c21-14-7-5-12(6-8-14)18(25)16-17(13-3-1-4-15(11-13)23(28)29)22(9-2-10-24)20(27)19(16)26/h1,3-8,11,17,24-25H,2,9-10H2/t17-/m1/s1

InChIK : UDRBKOWMCIBDLR-QGZVFWFLSA-N

TotalMolweight : 416.816

Molweight : 416.816

MonoisotopicMass : 416.077515

CLogP : 1.5575

CLogS : -3.407

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 293.81

Relative PSA : 0.29356

PolarSurfaceArea : 123.66

Druglikeness : -6.1783

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.44828

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : racemate

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