(1R,2R,3S)-2-carboxy-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate
PubChem CID: 11458318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,3S)-2-carboxy-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C9H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGCMKYRYRXDCIT-RNFRBKRXSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.102 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.758 |
| Compound Name | (1R,2R,3S)-2-carboxy-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 201.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 201.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 201.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1889763999999996 |
| Inchi | InChI=1S/C9H15NO4/c1-10(2,3)4-5-6(8(11)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H-,11,12,13,14)/t6-,7-/m1/s1 |
| Smiles | C[N+](C)(C)C[C@@H]1[C@H]([C@@H]1C(=O)[O-])C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients