(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID: 155515935
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| Compound Synonyms | CHEMBL4442503 |
|---|---|
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H16N2O2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFCPDRMSCKHHPX-CQSZACIVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.224 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.916 |
| Compound Name | (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.093 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6160224105263152 |
| Inchi | InChI=1S/C14H16N2O2S/c17-12-14(18)8-4-9-16(14)13(19)15(12)10-7-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2/t14-/m1/s1 |
| Smiles | C1C[C@]2(C(=O)N(C(=S)N2C1)CCC3=CC=CC=C3)O |
| 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