1.0 2020-03-10 17:03:45 UTC 2020-04-22 18:57:00 UTC BMDB0096255 BMDB96255 3,5-Dihydroxyphenylpropionic acid 3,5-Dihydroxyphenylpropionate 3-(3,5-Dihydroxyphenyl)propanoate 3,5-DHPPA 3,5-Dihydroxybenzenepropionic acid 3,5-Dihydroxyphenylpropanoic acid 3,5-Dihydroxyphenylpropionic acid 3-(3,5-Dihydroxyphenyl)-1-propanoic acid 3-(3,5-Dihydroxyphenyl)-1-propionic acid 3-(3',5'-Dihydroxyphenyl)propanoic acid 3-(3,5-Dihydroxyphenyl)propanoic acid 3-(3,5-Dihydroxyphenyl)propanoic acid; C9H10O4 182.175 182.057908802 3-(3,5-dihydroxyphenyl)propanoic acid 3-(3,5-dihydroxyphenyl)propanoic acid OC(=O)CCC1=CC(O)=CC(O)=C1 InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) ITPFIKQWNDGDLG-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Resorcinols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Resorcinol Aromatic homomonocyclic compounds logp 0.99 ALOGPS logs -1.77 ALOGPS logp 1.45 ChemAxon pka_strongest_acidic 3.82 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 3-(3,5-dihydroxyphenyl)propanoic acid ChemAxon average_mass 182.175 ChemAxon mono_mass 182.057908802 ChemAxon smiles OC(=O)CCC1=CC(O)=CC(O)=C1 ChemAxon formula C9H10O4 ChemAxon inchi InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) ChemAxon inchikey ITPFIKQWNDGDLG-UHFFFAOYSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 45.93 ChemAxon polarizability 17.89 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 5962 Specdb::CMs 51279 Specdb::CMs 174406 Specdb::MsIr 10768 Specdb::MsIr 10769 Specdb::MsIr 10770 Specdb::MsMs 241342 Specdb::MsMs 241343 Specdb::MsMs 241344 Specdb::MsMs 243397 Specdb::MsMs 243398 Specdb::MsMs 243399 Specdb::MsMs 2472237 Specdb::MsMs 2472238 Specdb::MsMs 2472239 Specdb::MsMs 2489637 Specdb::MsMs 2489638 Specdb::MsMs 2489639 Specdb::NmrOneD 71232 Specdb::NmrOneD 71233 Specdb::NmrOneD 71234 Specdb::NmrOneD 71235 Specdb::NmrOneD 71236 Specdb::NmrOneD 71237 Specdb::NmrOneD 71238 Specdb::NmrOneD 71239 Specdb::NmrOneD 71240 Specdb::NmrOneD 71241 Specdb::NmrOneD 71242 Specdb::NmrOneD 71243 Specdb::NmrOneD 71244 Specdb::NmrOneD 71245 Specdb::NmrOneD 71246 Specdb::NmrOneD 71247 Specdb::NmrOneD 71248 Specdb::NmrOneD 71249 Specdb::NmrOneD 71250 Specdb::NmrOneD 71251 FDB084412 161525