Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C25H19N3O7 | Cheminformatics
Menu

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

Molecular Formula : C25H19N3O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C25H19N3O7

Smiles : [O-][N+](c1cc([C@H](/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3cnccc3)C2=O)ccc1)=O

InChI : InChI=1S/C25H19N3O7/c29-23(17-6-7-19-20(12-17)35-10-9-34-19)21-22(16-4-1-5-18(11-16)28(32)33)27(25(31)24(21)30)14-15-3-2-8-26-13-15/h1-8,11-13,22,29H,9-10,14H2/t22-/m1/s1

InChIK : PUDURMAARRCKAS-JOCHJYFZSA-N

TotalMolweight : 473.44

Molweight : 473.44

MonoisotopicMass : 473.122302

CLogP : 1.4135

CLogS : -3.318

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 337.06

Relative PSA : 0.30891

PolarSurfaceArea : 134.78

Druglikeness : -11.627

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.42857

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : this enantiomer

Click to Load Molecule:
1 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
2 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments