(E)-3-(7-hydroxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID: 44513069
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(7-hydroxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHMCGPVUHSTCIP-ONEGZZNKSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.698 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.9 |
| Compound Name | (E)-3-(7-hydroxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 263.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 263.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1935008105263147 |
| Inchi | InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)/b4-3+ |
| Smiles | CC(C)CNC(=O)/C=C/C1=CC(=C2C(=C1)OCO2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysolaena Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daphne Blagayana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Digitalis Obscura (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Erythrina Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lotus Villosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Michelia Rajaniana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Onychopetalum Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stevia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vernonia Tufnellae (Plant) Rel Props:Source_db:cmaup_ingredients