N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C17H13N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C17H13N3O7 |
| Smiles | [O-][N+](c1c(/C=N\NC(C2Oc(cccc3)c3OC2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H13N3O7/c21-17(16-8-24-12-3-1-2-4-13(12)27-16)19-18-7-10-5-14-15(26-9-25-14)6-11(10)20(22)23/h1-7,16H,8-9H2,(H,19,21)/t16-/m0/s1 |
| InChIK | OOTWSDPJIIYJCW-INIZCTEOSA-N |
| TotalMolweight | 371.304 |
| Molweight | 371.304 |
| MonoisotopicMass | 371.075352 |
| CLogP | 1.9335 |
| CLogS | -4.914 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 263.68 |
| Relative PSA | 0.40363 |
| PolarSurfaceArea | 124.2 |
| Druglikeness | -0.185 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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