(5E)-1-(furan-2-ylmethyl)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
Formula:C27H19N3O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5E)-1-(furan-2-ylmethyl)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-1-(furan-2-ylmethyl)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C27H19N3O7 |
| Smiles | [O-][N+](c1cc(COc2c(/C=C(\C(NC(N3Cc4ccco4)=O)=O)/C3=O)c3ccccc3cc2)ccc1)=O |
| InChI | InChI=1S/C27H19N3O7/c31-25-23(26(32)29(27(33)28-25)15-20-8-4-12-36-20)14-22-21-9-2-1-6-18(21)10-11-24(22)37-16-17-5-3-7-19(13-17)30(34)35/h1-14H,15-16H2,(H,28,31,33) |
| InChIK | VGEXUCVFDXINOU-UHFFFAOYSA-N |
| TotalMolweight | 497.462 |
| Molweight | 497.462 |
| MonoisotopicMass | 497.122302 |
| CLogP | 2.8879 |
| CLogS | -6.454 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 364.48 |
| Relative PSA | 0.29812 |
| PolarSurfaceArea | 134.67 |
| Druglikeness | 0.41551 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-1-(furan-2-ylmethyl)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5E)-1-(furan-2-ylmethyl)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
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