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