N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
Formula:C16H11N3O6BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide is a drug-like molecule.
| MolName | N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide |
| MolecularFormula | C16H11N3O6BrCl |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1OCC(N/N=C/c(cc1OCOc1c1)c1Br)=O)=O |
| InChI | InChI=1S/C16H11BrClN3O6/c17-11-5-15-14(26-8-27-15)3-9(11)6-19-20-16(22)7-25-13-2-1-10(18)4-12(13)21(23)24/h1-6H,7-8H2,(H,20,22) |
| InChIK | GXMKZCVAXZZABA-UHFFFAOYSA-N |
| TotalMolweight | 456.635 |
| Molweight | 456.635 |
| MonoisotopicMass | 454.951975 |
| CLogP | 3.2975 |
| CLogS | -6.242 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.73 |
| Relative PSA | 0.33398 |
| PolarSurfaceArea | 114.97 |
| Druglikeness | -2.7218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| 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 | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide | 2 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off