(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
PubChem CID: 162975612
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C13H16Cl6N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQXOACQRLIPUKW-GTXMIYDTSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.728 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.981 |
| Compound Name | (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.931 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.934 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 445.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5324062 |
| Inchi | InChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7+,8-/m1/s1 |
| Smiles | C[C@H](C[C@@H]1C(=O)N(/C(=C/[C@H](C)C(Cl)(Cl)Cl)/C(=O)N1)C)C(Cl)(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients