3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one
PubChem CID: 51136593
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| Compound Synonyms | 3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one, 448905-82-6, AKOS025288606, FS-8682, 3-(4-methoxyphenyl)-1-pyrrol-1-ylpropan-1-one |
|---|---|
| Topological Polar Surface Area | 31.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methoxyphenyl)-1-pyrrol-1-ylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLHIPWLSQXISAB-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.719 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.494 |
| Compound Name | 3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 229.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9286533294117647 |
| Inchi | InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3 |
| Smiles | COC1=CC=C(C=C1)CCC(=O)N2C=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients