1-[(1Z)-3,4,4-trichloro-2-nitro-1-piperidin-1-ylbuta-1,3-dienyl]benzotriazole
Formula:C15H14N5O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(1Z)-3,4,4-trichloro-2-nitro-1-piperidin-1-ylbuta-1,3-dienyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(1Z)-3,4,4-trichloro-2-nitro-1-piperidin-1-ylbuta-1,3-dienyl]benzotriazole |
| MolecularFormula | C15H14N5O2Cl3 |
| Smiles | [O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(\n1nnc2c1cccc2)/N1CCCCC1)=O |
| InChI | InChI=1S/C15H14Cl3N5O2/c16-12(14(17)18)13(23(24)25)15(21-8-4-1-5-9-21)22-11-7-3-2-6-10(11)19-20-22/h2-3,6-7H,1,4-5,8-9H2 |
| InChIK | VBDMKQQPIZZLGR-UHFFFAOYSA-N |
| TotalMolweight | 402.668 |
| Molweight | 402.668 |
| MonoisotopicMass | 401.021306 |
| CLogP | 4.6011 |
| CLogS | -5.149 |
| H Acceptors | 7 |
| TotalSurfaceArea | 275.95 |
| Relative PSA | 0.2275 |
| PolarSurfaceArea | 79.77 |
| Druglikeness | -8.1397 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(1Z)-3,4,4-trichloro-2-nitro-1-piperidin-1-ylbuta-1,3-dienyl]benzotriazole | 2 - 1-[(1Z)-3,4,4-trichloro-2-nitro-1-piperidin-1-ylbuta-1,3-dienyl]benzotriazole
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