4-[(2E)-2-[2-(2,4-dichlorophenoxy)ethylidene]-5-nitro-3H-1-benzofuran-3-yl]morpholine
Formula:C20H18N2O5Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(2E)-2-[2-(2,4-dichlorophenoxy)ethylidene]-5-nitro-3H-1-benzofuran-3-yl]morpholine is a drug-like molecule.
| MolName | 4-[(2E)-2-[2-(2,4-dichlorophenoxy)ethylidene]-5-nitro-3H-1-benzofuran-3-yl]morpholine |
| MolecularFormula | C20H18N2O5Cl2 |
| Smiles | [O-][N+](c(cc1)cc(C2N3CCOCC3)c1O/C2=C/COc(ccc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C20H18Cl2N2O5/c21-13-1-3-18(16(22)11-13)28-8-5-19-20(23-6-9-27-10-7-23)15-12-14(24(25)26)2-4-17(15)29-19/h1-5,11-12,20H,6-10H2/t20-/m1/s1 |
| InChIK | WFVWTRNJTXQDJW-HXUWFJFHSA-N |
| TotalMolweight | 437.278 |
| Molweight | 437.278 |
| MonoisotopicMass | 436.059277 |
| CLogP | 2.5988 |
| CLogS | -4.764 |
| H Acceptors | 7 |
| TotalSurfaceArea | 306.84 |
| Relative PSA | 0.20848 |
| PolarSurfaceArea | 76.75 |
| Druglikeness | -3.1992 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| 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 | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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