1-[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID: 12414274
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| Compound Synonyms | SCHEMBL4743839 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C13H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVYUUQGGBNKRFU-ZDUSSCGKSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0912685999999994 |
| Inchi | InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients