N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C18H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C18H15N3O5 |
| Smiles | [O-][N+](c1cc(/C=C/C=N\NC(c(cc2)cc3c2OCCO3)=O)ccc1)=O |
| InChI | InChI=1S/C18H15N3O5/c22-18(14-6-7-16-17(12-14)26-10-9-25-16)20-19-8-2-4-13-3-1-5-15(11-13)21(23)24/h1-8,11-12H,9-10H2,(H,20,22) |
| InChIK | GOQSLHKSTNXCFX-UHFFFAOYSA-N |
| TotalMolweight | 353.333 |
| Molweight | 353.333 |
| MonoisotopicMass | 353.101172 |
| CLogP | 2.2771 |
| CLogS | -4.655 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 271.18 |
| Relative PSA | 0.31872 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -7.8994 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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