[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
PubChem CID: 11127337
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C9H19N2O3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWNPJVFSZBPJQO-MRVPVSSYSA-O |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.07 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.979 |
| Compound Name | [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.14 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 203.14 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4489243999999997 |
| Inchi | InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1 |
| Smiles | CC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients