Homarine
PubChem CID: 3620
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| Compound Synonyms | Homarine, 445-30-7, 1-methylpyridin-1-ium-2-carboxylate, Picolinic acid N-methylbetaine, KQ3VHX1490, Homarine-d3, 2-Carboxy-1-methylpyridinium Inner Salt, UNII-KQ3VHX1490, Betaine homarine, 1-methyl-2-pyridinium carboxylate, starbld0030787, HOMARINE [MI], Homarine, LC-tDDA, CE10, SCHEMBL272532, 1-methyl-2-pyridiniumcarboxylate, CHEBI:69061, DTXSID10196201, 1-Methyl-2-pyridinecarboxylic acid, 1-methyl-2-carboxypyridinium betaine, NSC714351, AKOS006280030, FH23836, NSC-714351, 2-Carboxy-1-methylpyridinium, Inner salt, AS-87167, Q27137402, 2-Carboxy-1-methylpyridinium inner salt, 2-Pyridinecarboxylic acid N-methylbetaine, 2-Pyridinecarboxylic acid methoinner salt |
|---|---|
| Topological Polar Surface Area | 44.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylpyridin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C7H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRTLKRNVNFIOPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | 0.821 |
| Rotatable Bond Count | 0.0 |
| Logd | -2.062 |
| Compound Name | Homarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 137.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 137.048 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 137.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0951555999999996 |
| Inchi | InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3 |
| Smiles | C[N+]1=CC=CC=C1C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Pseudacorus (Plant) Rel Props:Source_db:cmaup_ingredients