{"ymdb_id":"YMDB15995","created_at":"2016-08-03T23:51:30.000Z","updated_at":"2016-09-10T00:52:07.000Z","name":"Ethyl 2-pyrrolecarboxylate","cas":null,"state":null,"melting_point":null,"description":"Ethyl 2-pyrrolecarboxylate belongs to the family of Substituted Pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"ethyl 1H-pyrrole-2-carboxylate","traditional_iupac":"ethyl 1H-pyrrole-2-carboxylate","logp":"1.333415971","pka":null,"alogps_solubility":"2.25e+02 g/l","alogps_logp":"1.88","alogps_logs":"0.21","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"3","polar_surface_area":"42.09","refractivity":"37.4682","polarizability":"14.47530700381806","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.104568368372922","pka_strongest_acidic":"12.647637028582523","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}