(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Formula:C18H9N3O6ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C18H9N3O6ClF3 |
| Smiles | [O-][N+](c(cc(/C=C(/C(NC(N1c(cc(C(F)(F)F)cc2)c2Cl)=O)=O)\C1=O)cc1)c1O)=O |
| InChI | InChI=1S/C18H9ClF3N3O6/c19-11-3-2-9(18(20,21)22)7-12(11)24-16(28)10(15(27)23-17(24)29)5-8-1-4-14(26)13(6-8)25(30)31/h1-7,26H,(H,23,27,29) |
| InChIK | NXHDHWGJMNFXSE-UHFFFAOYSA-N |
| TotalMolweight | 455.731 |
| Molweight | 455.731 |
| MonoisotopicMass | 455.013198 |
| CLogP | 2.3424 |
| CLogS | -5.565 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 294.14 |
| Relative PSA | 0.33198 |
| PolarSurfaceArea | 132.53 |
| Druglikeness | -7.4563 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
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