(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID: 155518016
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| Compound Synonyms | CHEMBL4445695 |
|---|---|
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C14H16N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPKBZPFOLSZYNX-LBPRGKRZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.01 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.225 |
| Compound Name | (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.121 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5372894666666665 |
| Inchi | InChI=1S/C14H16N2O2/c17-13-12-7-4-9-15(12)14(18)16(13)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1 |
| Smiles | C1C[C@H]2C(=O)N(C(=O)N2C1)CCC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients