4-[(2Z)-5-nitro-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine
Formula:C20H19N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-5-nitro-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine is a drug-like molecule.
| MolName | 4-[(2Z)-5-nitro-2-[2-(4-nitrophenoxy)ethylidene]-3H-1-benzofuran-3-yl]morpholine |
| MolecularFormula | C20H19N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1OC/C=C(/C1N2CCOCC2)\Oc(cc2)c1cc2[N+]([O-])=O)=O |
| InChI | InChI=1S/C20H19N3O7/c24-22(25)14-1-4-16(5-2-14)29-10-7-19-20(21-8-11-28-12-9-21)17-13-15(23(26)27)3-6-18(17)30-19/h1-7,13,20H,8-12H2/t20-/m1/s1 |
| InChIK | OUFLODBNKFDTBL-HXUWFJFHSA-N |
| TotalMolweight | 413.385 |
| Molweight | 413.385 |
| MonoisotopicMass | 413.122302 |
| CLogP | 0.4652 |
| CLogS | -3.752 |
| H Acceptors | 10 |
| TotalSurfaceArea | 299.67 |
| Relative PSA | 0.31498 |
| PolarSurfaceArea | 122.57 |
| Druglikeness | -3.2593 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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