4-bromo-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]benzamide
Formula:C16H12N3O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-bromo-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C16H12N3O2Br |
| Smiles | N#CCOc1c(/C=N\NC(c(cc2)ccc2Br)=O)cccc1 |
| InChI | InChI=1S/C16H12BrN3O2/c17-14-7-5-12(6-8-14)16(21)20-19-11-13-3-1-2-4-15(13)22-10-9-18/h1-8,11H,10H2,(H,20,21) |
| InChIK | YDPZWOJWTYHUCY-UHFFFAOYSA-N |
| TotalMolweight | 358.194 |
| Molweight | 358.194 |
| MonoisotopicMass | 357.011288 |
| CLogP | 3.5087 |
| CLogS | -5.021 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 251.09 |
| Relative PSA | 0.23725 |
| PolarSurfaceArea | 74.48 |
| Druglikeness | -2.0495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]benzamide | 2 - 4-bromo-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]benzamide
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