4-[(2Z)-5,7-dibromo-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine
Formula:C20H18N2O5Br2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
4-[(2Z)-5,7-dibromo-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine is not a drug-like molecule.
| MolName | 4-[(2Z)-5,7-dibromo-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine |
| MolecularFormula | C20H18N2O5Br2 |
| Smiles | [O-][N+](c(cc1)ccc1OC/C=C(/C(c1cc(Br)c2)N3CCOCC3)\Oc1c2Br)=O |
| InChI | InChI=1S/C20H18Br2N2O5/c21-13-11-16-19(23-6-9-27-10-7-23)18(29-20(16)17(22)12-13)5-8-28-15-3-1-14(2-4-15)24(25)26/h1-5,11-12,19H,6-10H2/t19-/m0/s1 |
| InChIK | BJELSWMPBQCRNC-IBGZPJMESA-N |
| TotalMolweight | 526.18 |
| Molweight | 526.18 |
| MonoisotopicMass | 523.958245 |
| CLogP | 2.8372 |
| CLogS | -4.96 |
| H Acceptors | 7 |
| TotalSurfaceArea | 313.26 |
| Relative PSA | 0.20421 |
| PolarSurfaceArea | 76.75 |
| Druglikeness | -5.0493 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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