5-bromo-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
Formula:C16H9N3O4BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C16H9N3O4BrCl |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(cc(cc2)Br)c2o1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H9BrClN3O4/c17-11-2-4-14-10(6-11)7-15(25-14)16(22)20-19-8-9-1-3-12(18)13(5-9)21(23)24/h1-8H,(H,20,22) |
| InChIK | QKKUMWPJMCSYKD-UHFFFAOYSA-N |
| TotalMolweight | 422.621 |
| Molweight | 422.621 |
| MonoisotopicMass | 420.946495 |
| CLogP | 4.1168 |
| CLogS | -6.934 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 269 |
| Relative PSA | 0.29941 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -2.1355 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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