5-bromo-7-iodo-N-[(Z)-(4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
Formula:C20H17N3O2BrI
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
5-bromo-7-iodo-N-[(Z)-(4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is not a drug-like molecule.
| MolName | 5-bromo-7-iodo-N-[(Z)-(4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C20H17N3O2BrI |
| Smiles | O=C(c1cc2cc(Br)cc(I)c2o1)N/N=C\c(cc1)ccc1N1CCCC1 |
| InChI | InChI=1S/C20H17BrIN3O2/c21-15-9-14-10-18(27-19(14)17(22)11-15)20(26)24-23-12-13-3-5-16(6-4-13)25-7-1-2-8-25/h3-6,9-12H,1-2,7-8H2,(H,24,26) |
| InChIK | WTFBIYDIDAUSBG-UHFFFAOYSA-N |
| TotalMolweight | 538.178 |
| Molweight | 538.178 |
| MonoisotopicMass | 536.954886 |
| CLogP | 5.3605 |
| CLogS | -7.476 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.03 |
| Relative PSA | 0.17424 |
| PolarSurfaceArea | 57.84 |
| Druglikeness | 4.6488 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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