N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-nitro-1-benzofuran-2-carboxamide
Formula:C18H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-nitro-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-nitro-1-benzofuran-2-carboxamide |
| MolecularFormula | C18H13N3O6 |
| Smiles | [O-][N+](c(cc1)cc2c1oc(C(N/N=C\c(cc1)cc3c1OCCO3)=O)c2)=O |
| InChI | InChI=1S/C18H13N3O6/c22-18(17-9-12-8-13(21(23)24)2-4-14(12)27-17)20-19-10-11-1-3-15-16(7-11)26-6-5-25-15/h1-4,7-10H,5-6H2,(H,20,22) |
| InChIK | IRCILNNLDGXEGM-UHFFFAOYSA-N |
| TotalMolweight | 367.316 |
| Molweight | 367.316 |
| MonoisotopicMass | 367.080437 |
| CLogP | 2.7644 |
| CLogS | -5.546 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 268.97 |
| Relative PSA | 0.3738 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | -7.455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-nitro-1-benzofuran-2-carboxamide | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-nitro-1-benzofuran-2-carboxamide
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