N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H13N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2Oc(cccc3)c3OC2)=O)cc1)=O |
| InChI | InChI=1S/C16H13N3O5/c20-16(15-10-23-13-3-1-2-4-14(13)24-15)18-17-9-11-5-7-12(8-6-11)19(21)22/h1-9,15H,10H2,(H,18,20)/t15-/m0/s1 |
| InChIK | UXBVJNRSQCLRNP-HNNXBMFYSA-N |
| TotalMolweight | 327.295 |
| Molweight | 327.295 |
| MonoisotopicMass | 327.085522 |
| CLogP | 1.8221 |
| CLogS | -4.203 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 243.42 |
| Relative PSA | 0.35507 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.15285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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