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C25H23N3O5 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione

Molecular Formula : C25H23N3O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C25H23N3O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccccc1)N(CCCn1cncc1)C1=O)/C1=O

InChI : InChI=1S/C25H23N3O5/c29-23(18-7-8-19-20(15-18)33-14-13-32-19)21-22(17-5-2-1-3-6-17)28(25(31)24(21)30)11-4-10-27-12-9-26-16-27/h1-3,5-9,12,15-16,22,29H,4,10-11,13-14H2/t22-/m0/s1

InChIK : DWKUBVPVVQZGMG-QFIPXVFZSA-N

TotalMolweight : 445.474

Molweight : 445.474

MonoisotopicMass : 445.163772

CLogP : 2.01

CLogS : -2.015

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 330.11

Relative PSA : 0.24407

PolarSurfaceArea : 93.89

Druglikeness : -4.9692

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
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