4-bromo-N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]benzamide
Formula:C15H10N2O4BrCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-bromo-N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]benzamide |
| MolecularFormula | C15H10N2O4BrCl3 |
| Smiles | [O-][N+](c(cc1)ccc1O[C@@H](C(Cl)(Cl)Cl)NC(c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C15H10BrCl3N2O4/c16-10-3-1-9(2-4-10)13(22)20-14(15(17,18)19)25-12-7-5-11(6-8-12)21(23)24/h1-8,14H,(H,20,22)/t14-/m0/s1 |
| InChIK | WBLRGZVIYGQNNY-AWEZNQCLSA-N |
| TotalMolweight | 468.517 |
| Molweight | 468.517 |
| MonoisotopicMass | 465.88895 |
| CLogP | 3.9905 |
| CLogS | -5.687 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283.7 |
| Relative PSA | 0.22883 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -5.6317 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 4-bromo-N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]benzamide | 2 - 4-bromo-N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]benzamide
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