5-bromo-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
Formula:C20H17N4O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C20H17N4O5Br |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(cc(cc2)Br)c2o1)=O)cc1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C20H17BrN4O5/c21-15-2-4-18-14(10-15)11-19(30-18)20(26)23-22-12-13-1-3-16(17(9-13)25(27)28)24-5-7-29-8-6-24/h1-4,9-12H,5-8H2,(H,23,26) |
| InChIK | JYLYZLVQPWDMMH-UHFFFAOYSA-N |
| TotalMolweight | 473.282 |
| Molweight | 473.282 |
| MonoisotopicMass | 472.038232 |
| CLogP | 3.1798 |
| CLogS | -6.301 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 315.42 |
| Relative PSA | 0.2983 |
| PolarSurfaceArea | 112.89 |
| Druglikeness | -1.3811 |
| 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 | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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