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MolName : (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C26H20N2O7

Smiles : [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3ccccc3)C2=O)ccc1)=O

InChI : InChI=1S/C26H20N2O7/c29-24(18-9-10-20-21(14-18)35-12-11-34-20)22-23(17-7-4-8-19(13-17)28(32)33)27(26(31)25(22)30)15-16-5-2-1-3-6-16/h1-10,13-14,23,29H,11-12,15H2/t23-/m1/s1

InChIK : UGOJQUYTQBMXBW-HSZRJFAPSA-N

TotalMolweight : 472.452

Molweight : 472.452

MonoisotopicMass : 472.127053

CLogP : 2.4144

CLogS : -4.113

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 338.3

Relative PSA : 0.27535

PolarSurfaceArea : 121.89

Druglikeness : -11.627

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.42857

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : racemate