2-Azaniumyl-3-methylsulfanylpropanoate
PubChem CID: 25200522
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-azaniumyl-3-methylsulfanylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C4H9NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDIDJDIHTAOVLG-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.56 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.593 |
| Compound Name | 2-Azaniumyl-3-methylsulfanylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.035 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 135.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.2334344000000004 |
| Inchi | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) |
| Smiles | CSCC(C(=O)[O-])[NH3+] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients