N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
Formula:C16H12N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenyl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenyl)acetamide |
| MolecularFormula | C16H12N3O5Br |
| Smiles | [O-][N+](c1ccc(CC(N/N=C\c(cc2OCOc2c2)c2Br)=O)cc1)=O |
| InChI | InChI=1S/C16H12BrN3O5/c17-13-7-15-14(24-9-25-15)6-11(13)8-18-19-16(21)5-10-1-3-12(4-2-10)20(22)23/h1-4,6-8H,5,9H2,(H,19,21) |
| InChIK | YLRVHRMFXSHZTB-UHFFFAOYSA-N |
| TotalMolweight | 406.191 |
| Molweight | 406.191 |
| MonoisotopicMass | 404.996033 |
| CLogP | 3.1147 |
| CLogS | -5.691 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 263.31 |
| Relative PSA | 0.32824 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -2.7053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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