(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID: 71454343
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| Compound Synonyms | CHEMBL2208202 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H20N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHTCAHYQNDAZCU-APDXDPTBSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | 0.096 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.958 |
| Compound Name | (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8154909999999997 |
| Inchi | InChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1 |
| Smiles | C/C=C/C=C/C(=O)N1C[C@@H](NC[C@H]1C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all