(5E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Formula:C24H16N3O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C24H16N3O7Cl |
| Smiles | [O-][N+](c(cc(/C=C(\C(NC(N1c(cc2)ccc2OCc(cc2)ccc2Cl)=O)=O)/C1=O)cc1)c1O)=O |
| InChI | InChI=1S/C24H16ClN3O7/c25-16-4-1-14(2-5-16)13-35-18-8-6-17(7-9-18)27-23(31)19(22(30)26-24(27)32)11-15-3-10-21(29)20(12-15)28(33)34/h1-12,29H,13H2,(H,26,30,32) |
| InChIK | KJJHBNFJRYTOKH-UHFFFAOYSA-N |
| TotalMolweight | 493.858 |
| Molweight | 493.858 |
| MonoisotopicMass | 493.067679 |
| CLogP | 2.8422 |
| CLogS | -6.128 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 348.2 |
| Relative PSA | 0.30916 |
| PolarSurfaceArea | 141.76 |
| Druglikeness | -0.39859 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
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