(4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione
PubChem CID: 163194628
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C11H10BrN5O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKFVLOVEQBJMER-QNPGQNDZSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -1.875 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.202 |
| Compound Name | (4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.997 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.997 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3009494000000004 |
| Inchi | InChI=1S/C11H10BrN5O3/c12-7-2-11(20)9(19)14-4-6(17(11)8(7)18)1-5-3-15-10(13)16-5/h1-3,20H,4H2,(H,14,19)(H3,13,15,16)/b6-1+/t11-/m1/s1 |
| Smiles | C1/C(=C\C2=CN=C(N2)N)/N3C(=O)C(=C[C@]3(C(=O)N1)O)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients