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

MolecularFormula : C27H22N2O7

Smiles : [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCc3ccccc3)C2=O)cc1)=O

InChI : InChI=1S/C27H22N2O7/c30-25(19-8-11-21-22(16-19)36-15-14-35-21)23-24(18-6-9-20(10-7-18)29(33)34)28(27(32)26(23)31)13-12-17-4-2-1-3-5-17/h1-11,16,24,30H,12-15H2/t24-/m1/s1

InChIK : MGVZTQYXCIHSNM-XMMPIXPASA-N

TotalMolweight : 486.479

Molweight : 486.479

MonoisotopicMass : 486.142703

CLogP : 2.8445

CLogS : -4.225

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 352.06

Relative PSA : 0.26459

PolarSurfaceArea : 121.89

Druglikeness : -11.424

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.44444

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 1

StereoCon : racemate