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C25H19N2O5I | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Molecular Formula : C25H19N2O5I | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C25H19N2O5I

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C25H19IN2O5/c26-18-6-3-16(4-7-18)22-21(23(29)17-5-8-19-20(12-17)33-11-10-32-19)24(30)25(31)28(22)14-15-2-1-9-27-13-15/h1-9,12-13,22,29H,10-11,14H2/t22-/m1/s1

InChIK : RTBKBIVACUZHRQ-JOCHJYFZSA-N

TotalMolweight : 554.335

Molweight : 554.335

MonoisotopicMass : 554.033871

CLogP : 2.7722

CLogS : -3.874

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 339.67

Relative PSA : 0.21698

PolarSurfaceArea : 88.96

Druglikeness : -6.1383

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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