2-Formyl-5-(hydroxymethyl)-1h-pyrrole-1-butanoic acid
PubChem CID: 10198218
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| Compound Synonyms | CHEMBL167388, SCHEMBL6410185, 2-formyl-5-(hydroxymethyl)-1h-pyrrole-1-butanoic acid |
|---|---|
| Topological Polar Surface Area | 79.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C10H13NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNNGLHOQCHCQFK-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2-Formyl-5-(hydroxymethyl)-1h-pyrrole-1-butanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 211.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 211.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 211.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6222120666666664 |
| Inchi | InChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15) |
| Smiles | C1=C(N(C(=C1)C=O)CCCC(=O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients