|
Structure
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|
| Relationships |
Total Number of functionally related protein(s) :
123
Total Number of Articles : 75
|
| PubChem |
5570
|
| Molecular Formula |
C7H7NO2 |
| SMILES |
C[N+]1=CC=CC(=C1)C(=O)[O-] |
| InChI |
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 |
| synonyms |
- Trigonelline
- 535-83-1
- Trigenolline
- N-Methylnicotinate
- Caffearine
- Gynesine
- Coffearine
- 1-methylpyridinium-3-carboxylate
- Betain nicotinate
- Coffearin
- Trigonellin
- Betaine nicotinate
- Nicotinic acid N-methylbetaine
- 1-methylpyridin-1-ium-3-carboxylate
- 1-Methylpyridinio-3-carboxylate
- Trigenelline
- Caffearin
- 1-Methyl-3-pyridiniumcarboxylate
- N'-Methylnicotinate
- 3-Carboxy-1-methylpyridinium hydroxide inner salt
- CCRIS 1332
- CHEBI:18123
- 1-methylnicotinate
- EINECS 208-620-5
- N-methyl-nicotinate
- UNII-3NQ9N60I00
- BRN 3905114
- HSDB 7684
- 3NQ9N60I00
- 3-Carboxy-1-methylpyridinium hydroxide, inner salt
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| Properties |
| Property |
Value |
| MW |
137.14 g/mol |
| HBD |
0 |
| HBA |
2 |
| Rotatable Bond Count |
0 |
| Exact Mass |
137.047678466 g/mol |
| Monoisotopic Mass |
137.047678466 g/mol |
| Heavy Atom Count |
10 |
| Isotope Atom Count |
0 |
| Atom Stereo Count |
0 |
| Covalent Unit Count |
1 |
| Complexity |
130 |
| xlogp |
1.2 |
| Topological Polar Surface Area |
44 |
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