Methyl 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoate
PubChem CID: 44379709
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| Compound Synonyms | CHEMBL167446 |
|---|---|
| Topological Polar Surface Area | 68.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C11H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVEDTIUURDNQDC-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Methyl 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 225.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 225.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 225.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8293628000000002 |
| Inchi | InChI=1S/C11H15NO4/c1-16-11(15)3-2-6-12-9(7-13)4-5-10(12)8-14/h4-5,7,14H,2-3,6,8H2,1H3 |
| Smiles | COC(=O)CCCN1C(=CC=C1C=O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients