5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID: 56940701
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C10H14N2O3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPARNYZCFXOEKY-ZETCQYMHSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.099 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.786 |
| Compound Name | 5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.073 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7034099999999996 |
| Inchi | InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h7H,1-5H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1 |
| Smiles | C1C2=C([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients