N-[3-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-bromobenzamide
Formula:C22H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[3-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-bromobenzamide is not a drug-like molecule.
| MolName | N-[3-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-bromobenzamide |
| MolecularFormula | C22H16N3O4Br |
| Smiles | O=C(c1cccc(NC(c(cccc2)c2Br)=O)c1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C22H16BrN3O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-15(11-16)21(27)26-24-12-14-8-9-19-20(10-14)30-13-29-19/h1-12H,13H2,(H,25,28)(H,26,27) |
| InChIK | SPKKMGDLWJNQFM-UHFFFAOYSA-N |
| TotalMolweight | 466.29 |
| Molweight | 466.29 |
| MonoisotopicMass | 465.032418 |
| CLogP | 5.1857 |
| CLogS | -6.778 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 314.85 |
| Relative PSA | 0.25571 |
| PolarSurfaceArea | 89.02 |
| Druglikeness | 2.9093 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[3-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-bromobenzamide | 2 - N-[3-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamoyl]phenyl]-2-bromobenzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off