N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
Formula:C16H12N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide |
| MolecularFormula | C16H12N4O8 |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C16H12N4O8/c21-16(8-26-13-4-2-1-3-11(13)19(22)23)18-17-7-10-5-14-15(28-9-27-14)6-12(10)20(24)25/h1-7H,8-9H2,(H,18,21) |
| InChIK | CRDGPABJIYPAOP-UHFFFAOYSA-N |
| TotalMolweight | 388.291 |
| Molweight | 388.291 |
| MonoisotopicMass | 388.065516 |
| CLogP | 1.0447 |
| CLogS | -5.132 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 278.35 |
| Relative PSA | 0.45572 |
| PolarSurfaceArea | 160.79 |
| Druglikeness | -0.97839 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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