(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one
PubChem CID: 11781469
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUTSGEORQNCXRC-SQSUNLSESA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.996 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.312 |
| Compound Name | (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.917912981818182 |
| Inchi | InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2/b2-1+,7-3+,8-4+ |
| Smiles | C1CCN(C1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients