1.0 2016-09-30 22:39:47 UTC 2020-04-22 15:06:18 UTC BMDB0001007 BMDB01007 3-Pyridinebutanoic acid 3-Pyridinebutanoate 4-(3-Pyridyl)-butanoate 4-(3-Pyridyl)-butanoic acid 4-3-Pyridyl-butanoate 4-3-Pyridyl-butanoic acid 4-Pyridin-3-ylbutanoate 4-Pyridin-3-ylbutanoic acid 4-(Pyridin-3-yl)butanoate C9H11NO2 165.1891 165.078978601 4-(pyridin-3-yl)butanoic acid 4-(pyridin-3-yl)butanoic acid 477251-67-5 OC(=O)CCCC1=CC=CN=C1 InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12) MFYZACBRKCFXDV-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Aromatic heteromonocyclic compounds Solid logp 1.08 ALOGPS logs -0.83 ALOGPS logp 0.25 ChemAxon pka_strongest_acidic 4.06 ChemAxon pka_strongest_basic 5 ChemAxon iupac 4-(pyridin-3-yl)butanoic acid ChemAxon average_mass 165.1891 ChemAxon mono_mass 165.078978601 ChemAxon smiles OC(=O)CCCC1=CC=CN=C1 ChemAxon formula C9H11NO2 ChemAxon inchi InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12) ChemAxon inchikey MFYZACBRKCFXDV-UHFFFAOYSA-N ChemAxon polar_surface_area 50.19 ChemAxon refractivity 44.41 ChemAxon polarizability 17.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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::MsIr 1034 Specdb::MsIr 1035 Specdb::MsIr 1036 Specdb::CMs 19597 Specdb::CMs 37888 Specdb::CMs 146035 Specdb::MsMs 309607 Specdb::MsMs 309608 Specdb::MsMs 309609 Specdb::MsMs 354094 Specdb::MsMs 354095 Specdb::MsMs 354096 Specdb::MsMs 2415127 Specdb::MsMs 2415128 Specdb::MsMs 2415129 Specdb::MsMs 2547117 Specdb::MsMs 2547118 Specdb::MsMs 2547119 Specdb::NmrOneD 21142 Specdb::NmrOneD 21143 Specdb::NmrOneD 21144 Specdb::NmrOneD 21145 Specdb::NmrOneD 21146 Specdb::NmrOneD 21147 Specdb::NmrOneD 21148 Specdb::NmrOneD 21149 Specdb::NmrOneD 21150 Specdb::NmrOneD 21151 Specdb::NmrOneD 21152 Specdb::NmrOneD 21153 Specdb::NmrOneD 21154 Specdb::NmrOneD 21155 Specdb::NmrOneD 21156 Specdb::NmrOneD 21157 Specdb::NmrOneD 21158 Specdb::NmrOneD 21159 Specdb::NmrOneD 21160 Specdb::NmrOneD 21161 FDB022365 112 114 173736