N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-nitrobenzamide
Formula:C15H10N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C15H10N3O5Br |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C/c(cc1OCOc1c1)c1Br)=O)=O |
| InChI | InChI=1S/C15H10BrN3O5/c16-12-6-14-13(23-8-24-14)5-10(12)7-17-18-15(20)9-1-3-11(4-2-9)19(21)22/h1-7H,8H2,(H,18,20) |
| InChIK | IYRHPNJVRKJWCW-UHFFFAOYSA-N |
| TotalMolweight | 392.164 |
| Molweight | 392.164 |
| MonoisotopicMass | 390.980383 |
| CLogP | 3.1166 |
| CLogS | -5.726 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 249.55 |
| Relative PSA | 0.34634 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -2.7115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-nitrobenzamide | 2 - N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-nitrobenzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off