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

MolecularFormula : C23H21N3O6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1ccco1)N(CCCn1cncc1)C1=O)/C1=O

InChI : InChI=1S/C23H21N3O6/c27-21(15-4-5-16-18(13-15)32-12-11-31-16)19-20(17-3-1-10-30-17)26(23(29)22(19)28)8-2-7-25-9-6-24-14-25/h1,3-6,9-10,13-14,20,27H,2,7-8,11-12H2/t20-/m1/s1

InChIK : HITBEZUBSJIQAV-HXUWFJFHSA-N

TotalMolweight : 435.435

Molweight : 435.435

MonoisotopicMass : 435.143037

CLogP : 1.1987

CLogS : -1.697

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 319.8

Relative PSA : 0.29606

PolarSurfaceArea : 107.03

Druglikeness : -5.0171

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 9

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : this enantiomer