4'-Demethoxypiperlotine C
PubChem CID: 124519056
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| Compound Synonyms | 4'-Demethoxypiperlotine C, 807372-38-9, 4/'-Demethoxypiperlotine C, (E)-3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one, AKOS040761133, FS-10556 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRRDATYVUWMJSQ-AATRIKPKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.808 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.295 |
| Compound Name | 4'-Demethoxypiperlotine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 261.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 261.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.775074410526315 |
| Inchi | InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+ |
| Smiles | COC1=CC(=CC(=C1)/C=C/C(=O)N2CCCC2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients