(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID: 162864463
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H14N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRAFZFCIBRUNBN-QWRGUYRKSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -1.857 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.748 |
| Compound Name | (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.1 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2153158666666664 |
| Inchi | InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1 |
| Smiles | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients