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

MolecularFormula : C25H22N4O7

Smiles : [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCCn3cncc3)C2=O)ccc1)=O

InChI : InChI=1S/C25H22N4O7/c30-23(17-5-6-19-20(14-17)36-12-11-35-19)21-22(16-3-1-4-18(13-16)29(33)34)28(25(32)24(21)31)9-2-8-27-10-7-26-15-27/h1,3-7,10,13-15,22,30H,2,8-9,11-12H2/t22-/m1/s1

InChIK : LMDVNXCMBZATGO-JOCHJYFZSA-N

TotalMolweight : 490.471

Molweight : 490.471

MonoisotopicMass : 490.148851

CLogP : 0.918

CLogS : -2.475

H Acceptors : 11

H Donors : 1

TotalSurfaceArea : 353.78

Relative PSA : 0.31373

PolarSurfaceArea : 139.71

Druglikeness : -9.9978

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.44444

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 10

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate