N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-nitrobenzamide
Formula:C16H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-nitrobenzamide |
| MolecularFormula | C16H13N3O5 |
| Smiles | [O-][N+](c1cc(C(N/N=C\c(cc2)cc3c2OCCO3)=O)ccc1)=O |
| InChI | InChI=1S/C16H13N3O5/c20-16(12-2-1-3-13(9-12)19(21)22)18-17-10-11-4-5-14-15(8-11)24-7-6-23-14/h1-5,8-10H,6-7H2,(H,18,20) |
| InChIK | MPYNIIQZVMTBRH-UHFFFAOYSA-N |
| TotalMolweight | 327.295 |
| Molweight | 327.295 |
| MonoisotopicMass | 327.085522 |
| CLogP | 2.2588 |
| CLogS | -4.363 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 244.68 |
| Relative PSA | 0.35324 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -7.9957 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-nitrobenzamide | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-nitrobenzamide
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