3-carboxy-1-methylpyridin-1-ium | SBID = 2418 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 41.18 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 1.59 | ||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C7H8NO2+ | ||
| M / g/mol: | 138.14392 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest
- Name: 3-carboxy-1-methylpyridin-1-ium
- Preferred Abbreviation: 3-carboxy-1-methylpyridin-1-ium
- IUPAC Name:
- CAS:
- CID: -1019
- InChiKey: WWNNZCOKKKDOPX-UHFFFAOYSA-O
- InChi: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
- CanoSmiles: C[n+]1cccc(c1)C(=O)O
- IsoSmiles: C[N+]1=CC(C(O)=O)=CC=C1
