(7aS)-7a-hydroxy-2-prop-2-enyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID: 155541848
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| Compound Synonyms | CHEMBL4519667 |
|---|---|
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aS)-7a-hydroxy-2-prop-2-enyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C9H12N2O2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBHSLSMYKVXZBZ-VIFPVBQESA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.064 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.757 |
| Compound Name | (7aS)-7a-hydroxy-2-prop-2-enyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.062 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2256988 |
| Inchi | InChI=1S/C9H12N2O2S/c1-2-5-10-7(12)9(13)4-3-6-11(9)8(10)14/h2,13H,1,3-6H2/t9-/m0/s1 |
| Smiles | C=CCN1C(=O)[C@]2(CCCN2C1=S)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients