Ethyl 2-(docosanoylamino)benzoate
PubChem CID: 5317244
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| Compound Synonyms | ethyl 2-(docosanoylamino)benzoate, 209523-04-6, Ethyl N-docosanoylanthranilate, DTXSID50415721 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-(docosanoylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C31H53NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCKYIMVVSFEAIM-UHFFFAOYSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -7.133 |
| Rotatable Bond Count | 24.0 |
| Logd | 5.003 |
| Compound Name | Ethyl 2-(docosanoylamino)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 487.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 487.403 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 487.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.231624942857144 |
| Inchi | InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients