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

MolecularFormula : C22H19N5O5

Smiles : [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(CCCn3cncc3)C2=O)ccc1)=O

InChI : InChI=1S/C22H19N5O5/c28-20(15-5-7-23-8-6-15)18-19(16-3-1-4-17(13-16)27(31)32)26(22(30)21(18)29)11-2-10-25-12-9-24-14-25/h1,3-9,12-14,19,28H,2,10-11H2/t19-/m1/s1

InChIK : BPGDQZDOENGXPX-LJQANCHMSA-N

TotalMolweight : 433.423

Molweight : 433.423

MonoisotopicMass : 433.13862

CLogP : -0.0617

CLogS : -1.498

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 318.52

Relative PSA : 0.32011

PolarSurfaceArea : 134.14

Druglikeness : -2.9196

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 3

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate