(3aR,6R,7aS)-3a,6-dihydroxy-1-(3-phenylprop-2-enoyl)-3,6,7,7a-tetrahydroindol-2-one
PubChem CID: 163074848
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6R,7aS)-3a,6-dihydroxy-1-(3-phenylprop-2-enoyl)-3,6,7,7a-tetrahydroindol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OEVYGHPPCQVERC-ZQIUZPCESA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.266 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.72 |
| Compound Name | (3aR,6R,7aS)-3a,6-dihydroxy-1-(3-phenylprop-2-enoyl)-3,6,7,7a-tetrahydroindol-2-one |
| 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 | -1.9957393818181814 |
| Inchi | InChI=1S/C17H17NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,13-14,19,22H,10-11H2/t13-,14-,17-/m0/s1 |
| Smiles | C1[C@H](C=C[C@]2([C@H]1N(C(=O)C2)C(=O)C=CC3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients