1.0 2016-10-03 18:32:51 UTC 2020-04-22 15:48:37 UTC BMDB0012127 BMDB12127 (R)-2-Benzylsuccinate (R)-2-Benzylsuccinic acid (2R)-2-Benzylsuccinic acid L-Benzylsuccinate L-Benzylsuccinic acid (2S)-2-Benzylbutanedioate C11H12O4 208.2106 208.073558872 (2S)-2-benzylbutanedioic acid l-benzylsuccinic acid 884-33-3 OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 GTOFKXZQQDSVFH-VIFPVBQESA-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 Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides 3-phenylpropanoic-acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Aromatic homomonocyclic compounds Solid logp 1.43 ALOGPS logs -2.15 ALOGPS logp 1.72 ChemAxon pka_strongest_acidic 4.25 ChemAxon iupac (2S)-2-benzylbutanedioic acid ChemAxon average_mass 208.2106 ChemAxon mono_mass 208.073558872 ChemAxon smiles OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C11H12O4 ChemAxon inchi InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 ChemAxon inchikey GTOFKXZQQDSVFH-VIFPVBQESA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 52.81 ChemAxon polarizability 20.52 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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 2628 Specdb::MsIr 2629 Specdb::MsIr 2630 Specdb::NmrTwoD 1992 Specdb::NmrOneD 2059 Specdb::CMs 22791 Specdb::CMs 39820 Specdb::CMs 166427 Specdb::MsMs 2505 Specdb::MsMs 2506 Specdb::MsMs 2507 Specdb::MsMs 316585 Specdb::MsMs 316586 Specdb::MsMs 316587 Specdb::MsMs 362896 Specdb::MsMs 362897 Specdb::MsMs 362898 Specdb::MsMs 2794478 Specdb::MsMs 2794479 Specdb::MsMs 2794480 Specdb::MsMs 2884256 Specdb::MsMs 2884257 Specdb::MsMs 2884258 FDB028791 393600 446168 C09816 1220624 BENZYLSUCCINATE