2-(3-Carboxy-2-methylpropyl)pyridine-3-carboxylic acid
PubChem CID: 5315304
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-carboxy-2-methylpropyl)pyridine-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H13NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXBHNXCTBWSVCQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.568 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.938 |
| Compound Name | 2-(3-Carboxy-2-methylpropyl)pyridine-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 223.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7826135999999995 |
| Inchi | InChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16) |
| Smiles | CC(CC1=C(C=CC=N1)C(=O)O)CC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients