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C17H14N3O4Br | Cheminformatics
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N-(3-bromophenyl)-N'-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]oxamide

Molecular Formula : C17H14N3O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-(3-bromophenyl)-N'-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]oxamide is a drug-like molecule.

MolName : N-(3-bromophenyl)-N'-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]oxamide

MolecularFormula : C17H14N3O4Br

Smiles : O=C(C(N/N=C\c(cc1)cc2c1OCCO2)=O)Nc1cccc(Br)c1

InChI : InChI=1S/C17H14BrN3O4/c18-12-2-1-3-13(9-12)20-16(22)17(23)21-19-10-11-4-5-14-15(8-11)25-7-6-24-14/h1-5,8-10H,6-7H2,(H,20,22)(H,21,23)

InChIK : PXOWRKCRMFSROQ-UHFFFAOYSA-N

TotalMolweight : 404.219

Molweight : 404.219

MonoisotopicMass : 403.016768

CLogP : 2.8479

CLogS : -4.541

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 268.85

Relative PSA : 0.29946

PolarSurfaceArea : 89.02

Druglikeness : -5.2864

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Amides : 1

StereoCon :

Click to Load Molecule:
1 - N-(3-bromophenyl)-N'-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]oxamide
2 - N-(3-bromophenyl)-N'-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]oxamide
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