4-nitro-N-[(Z)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethylideneamino]benzamide
Formula:C20H21N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethylideneamino]benzamide is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethylideneamino]benzamide |
| MolecularFormula | C20H21N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cc1)cc2c1OCCOCCOCCO2)=O)=O |
| InChI | InChI=1S/C20H21N3O7/c24-20(16-2-4-17(5-3-16)23(25)26)22-21-14-15-1-6-18-19(13-15)30-12-10-28-8-7-27-9-11-29-18/h1-6,13-14H,7-12H2,(H,22,24) |
| InChIK | DIUYKZFOOWEHDW-UHFFFAOYSA-N |
| TotalMolweight | 415.401 |
| Molweight | 415.401 |
| MonoisotopicMass | 415.137952 |
| CLogP | 1.7904 |
| CLogS | -4.205 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 319.72 |
| Relative PSA | 0.33289 |
| PolarSurfaceArea | 124.2 |
| Druglikeness | -12.346 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-N-[(Z)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethylideneamino]benzamide | 2 - 4-nitro-N-[(Z)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethylideneamino]benzamide
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