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C18H21N3O4 | Cheminformatics
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(2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

Molecular Formula : C18H21N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is a drug-like molecule.

MolName : (2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

MolecularFormula : C18H21N3O4

Smiles : [O-][N+](c(cc1)cc(/C=C2/N(CC3)CCC3C2=O)c1N1CCOCC1)=O

InChI : InChI=1S/C18H21N3O4/c22-18-13-3-5-19(6-4-13)17(18)12-14-11-15(21(23)24)1-2-16(14)20-7-9-25-10-8-20/h1-2,11-13H,3-10H2

InChIK : KWWHXKRSBUICBO-UHFFFAOYSA-N

TotalMolweight : 343.382

Molweight : 343.382

MonoisotopicMass : 343.153207

CLogP : 0.2262

CLogS : -3.232

H Acceptors : 7

TotalSurfaceArea : 252.07

Relative PSA : 0.24025

PolarSurfaceArea : 78.6

Druglikeness : -0.36673

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.44

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 5

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 13

Symmetricatoms : 4

Amines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
2 - (2E)-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
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