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C13H12N2O5 | Cheminformatics
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N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

Molecular Formula : C13H12N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is a drug-like molecule.

MolName : N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

MolecularFormula : C13H12N2O5

Smiles : O=C(C1=COCCO1)N/N=C\c(cc1)cc2c1OCO2

InChI : InChI=1S/C13H12N2O5/c16-13(12-7-17-3-4-18-12)15-14-6-9-1-2-10-11(5-9)20-8-19-10/h1-2,5-7H,3-4,8H2,(H,15,16)

InChIK : QDJPWMGIFOKLGJ-UHFFFAOYSA-N

TotalMolweight : 276.247

Molweight : 276.247

MonoisotopicMass : 276.074623

CLogP : 1.0255

CLogS : -3.582

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 206.22

Relative PSA : 0.36859

PolarSurfaceArea : 78.38

Druglikeness : -2.8095

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.65

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

StereoCon :

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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
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