[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
PubChem CID: 13393113
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H23N2O3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDQFAQCGXKCBSD-SECBINFHSA-O |
| Fcsp3 | 0.8181818181818182 |
| Logs | 0.237 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.645 |
| Compound Name | [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 231.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 231.171 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 231.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0137592 |
| Inchi | InChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)/p+1/t9-/m1/s1 |
| Smiles | CCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients