5-bromo-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
Formula:C18H12N3O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
5-bromo-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C18H12N3O3Br |
| Smiles | N#CCOc1ccc(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)cc1 |
| InChI | InChI=1S/C18H12BrN3O3/c19-14-3-6-16-13(9-14)10-17(25-16)18(23)22-21-11-12-1-4-15(5-2-12)24-8-7-20/h1-6,9-11H,8H2,(H,22,23) |
| InChIK | MEZQFCJZWYYCFN-UHFFFAOYSA-N |
| TotalMolweight | 398.215 |
| Molweight | 398.215 |
| MonoisotopicMass | 397.006203 |
| CLogP | 4.0143 |
| CLogS | -6.204 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 275.38 |
| Relative PSA | 0.26756 |
| PolarSurfaceArea | 87.62 |
| Druglikeness | -1.5933 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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