2.0 2015-09-08 17:48:36 -0600 2015-09-08 17:48:36 -0600 ECMDB24029 M2MDB006146 Vanillylmandelic acid Vanillylmandelate C9H10O5 198.1727 198.05282343 (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid (S)-hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N logp 0.94 ALOGPS logs -1.58 ALOGPS solubility 5.16e+00 g/l ALOGPS logp 0.43 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid ChemAxon average_mass 198.1727 ChemAxon mono_mass 198.05282343 ChemAxon smiles COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O ChemAxon formula C9H10O5 ChemAxon inchi InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 ChemAxon inchikey CGQCWMIAEPEHNQ-QMMMGPOBSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 47.15 ChemAxon polarizability 18.45 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18510 Specdb::CMs 37406 Specdb::CMs 137982 Specdb::CMs 145716 Specdb::CMs 1056887 Specdb::CMs 1056889 Specdb::CMs 1056891 Specdb::CMs 1056893 Specdb::CMs 1056895 Specdb::CMs 1056897 Specdb::CMs 1056899 Specdb::CMs 1056901 Specdb::CMs 1056903 Specdb::CMs 1056905 Specdb::CMs 1056907 Specdb::CMs 1056909 Specdb::CMs 1056910 Specdb::NmrOneD 1315 Specdb::NmrOneD 6462 Specdb::NmrOneD 6463 Specdb::NmrOneD 6464 Specdb::NmrOneD 6465 Specdb::NmrOneD 6466 Specdb::NmrOneD 6467 Specdb::NmrOneD 6468 Specdb::NmrOneD 6469 Specdb::NmrOneD 6470 Specdb::NmrOneD 6471 Specdb::NmrOneD 6472 Specdb::NmrOneD 6473 Specdb::NmrOneD 6474 Specdb::NmrOneD 6475 Specdb::NmrOneD 6476 Specdb::NmrOneD 6477 Specdb::NmrOneD 6478 Specdb::NmrOneD 6479 Specdb::NmrOneD 6480 Specdb::NmrOneD 6481 Specdb::MsMs 492 Specdb::MsMs 493 Specdb::MsMs 494 Specdb::MsMs 307027 Specdb::MsMs 307028 Specdb::MsMs 307029 Specdb::MsMs 350860 Specdb::MsMs 350861 Specdb::MsMs 350862 Specdb::MsMs 2257896 Specdb::MsMs 2258707 Specdb::MsMs 2259884 Specdb::MsMs 2706638 Specdb::MsMs 2706639 Specdb::MsMs 2706640 Specdb::MsMs 2999575 Specdb::MsMs 2999576 Specdb::MsMs 2999577 Specdb::NmrTwoD 1258