Aglaithioduline
PubChem CID: 10470425
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| Compound Synonyms | Aglaithioduline, (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide, (E)-3-methylsulfanyl-N-(4-((2-phenylacetyl)amino)butyl)prop-2-enamide, 261158-69-4 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H22N2O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHDWASZUEPJCND-FMIVXFBMSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.375 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.57 |
| Compound Name | Aglaithioduline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.14 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0205007714285714 |
| Inchi | InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+ |
| Smiles | CS/C=C/C(=O)NCCCCNC(=O)CC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all