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C19H17N3O7 | Cheminformatics
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1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one

Molecular Formula : C19H17N3O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one is a drug-like molecule.

MolName : 1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one

MolecularFormula : C19H17N3O7

Smiles : [O-][N+](c1c(/C=C(\C(N2CCOCC2)=O)/N(C=CC=C2)C2=O)cc2OCOc2c1)=O

InChI : InChI=1S/C19H17N3O7/c23-18-3-1-2-4-21(18)15(19(24)20-5-7-27-8-6-20)9-13-10-16-17(29-12-28-16)11-14(13)22(25)26/h1-4,9-11H,5-8,12H2

InChIK : NRKAOQGFRSUPMV-UHFFFAOYSA-N

TotalMolweight : 399.358

Molweight : 399.358

MonoisotopicMass : 399.106652

CLogP : 0.9303

CLogS : -3.362

H Acceptors : 10

TotalSurfaceArea : 289.04

Relative PSA : 0.32383

PolarSurfaceArea : 114.13

Druglikeness : -2.2952

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.41379

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon :

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1 - 1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one
2 - 1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one
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