N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C16H12N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C16H12N3O5Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)cc2c1OCCO2)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21) |
| InChIK | JBZDQRYAZUFBTL-UHFFFAOYSA-N |
| TotalMolweight | 361.74 |
| Molweight | 361.74 |
| MonoisotopicMass | 361.046549 |
| CLogP | 2.8648 |
| CLogS | -5.099 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 260.1 |
| Relative PSA | 0.3323 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -7.9522 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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