(5E)-1-(4-nitrophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Formula:C20H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-1-(4-nitrophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-1-(4-nitrophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C20H13N3O6 |
| Smiles | C#CCOc1ccc(/C=C(\C(NC(N2c(cc3)ccc3[N+]([O-])=O)=O)=O)/C2=O)cc1 |
| InChI | InChI=1S/C20H13N3O6/c1-2-11-29-16-9-3-13(4-10-16)12-17-18(24)21-20(26)22(19(17)25)14-5-7-15(8-6-14)23(27)28/h1,3-10,12H,11H2,(H,21,24,26) |
| InChIK | WIISLKCSRVBEPY-UHFFFAOYSA-N |
| TotalMolweight | 391.338 |
| Molweight | 391.338 |
| MonoisotopicMass | 391.080437 |
| CLogP | 1.191 |
| CLogS | -4.989 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 290.48 |
| Relative PSA | 0.3255 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -0.43574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-1-(4-nitrophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5E)-1-(4-nitrophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
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