N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
Formula:C16H12N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenyl)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenyl)acetamide |
| MolecularFormula | C16H12N4O7 |
| Smiles | [O-][N+](c1c(CC(N/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)=O)cccc1)=O |
| InChI | InChI=1S/C16H12N4O7/c21-16(6-10-3-1-2-4-12(10)19(22)23)18-17-8-11-5-14-15(27-9-26-14)7-13(11)20(24)25/h1-5,7-8H,6,9H2,(H,18,21) |
| InChIK | NTOWRACHDKIZJG-UHFFFAOYSA-N |
| TotalMolweight | 372.292 |
| Molweight | 372.292 |
| MonoisotopicMass | 372.070601 |
| CLogP | 1.4679 |
| CLogS | -5.317 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 268.35 |
| Relative PSA | 0.43544 |
| PolarSurfaceArea | 151.56 |
| Druglikeness | -0.91525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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