N-[(2R,3aR,7aS)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-2-yl]-3-phenylprop-2-enamide
PubChem CID: 162919009
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(2R,3aR,7aS)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-2-yl]-3-phenylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPHMUUPBVSFDQB-UAGQMJEPSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.036 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.474 |
| Compound Name | N-[(2R,3aR,7aS)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-2-yl]-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4493393818181812 |
| Inchi | InChI=1S/C17H17NO4/c19-13-8-9-17(21)11-16(22-14(17)10-13)18-15(20)7-6-12-4-2-1-3-5-12/h1-9,14,16,21H,10-11H2,(H,18,20)/t14-,16+,17-/m0/s1 |
| Smiles | C1[C@H]2[C@@](C[C@@H](O2)NC(=O)C=CC3=CC=CC=C3)(C=CC1=O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients