2.0 2015-09-08 17:48:29 -0600 2015-09-08 17:48:29 -0600 ECMDB24020 M2MDB006137 Anserine C10H16N4O3 240.259 240.122240398 (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid anserine CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 MYYIAHXIVFADCU-QMMMGPOBSA-N logp -2.95 ALOGPS logs -1.78 ALOGPS solubility 4.01e+00 g/l ALOGPS logp -4.3 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic 9.13 ChemAxon iupac (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid ChemAxon average_mass 240.259 ChemAxon mono_mass 240.122240398 ChemAxon smiles CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O ChemAxon formula C10H16N4O3 ChemAxon inchi InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 ChemAxon inchikey MYYIAHXIVFADCU-QMMMGPOBSA-N ChemAxon polar_surface_area 110.24 ChemAxon refractivity 60.46 ChemAxon polarizability 24.3 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2856 Specdb::CMs 37350 Specdb::CMs 164596 Specdb::CMs 1053949 Specdb::CMs 1053951 Specdb::CMs 1053953 Specdb::CMs 1053954 Specdb::CMs 1053956 Specdb::NmrOneD 1171 Specdb::NmrOneD 273998 Specdb::NmrOneD 273999 Specdb::NmrOneD 274000 Specdb::NmrOneD 274001 Specdb::NmrOneD 274002 Specdb::NmrOneD 274003 Specdb::NmrOneD 274004 Specdb::NmrOneD 274005 Specdb::NmrOneD 274006 Specdb::NmrOneD 274007 Specdb::NmrOneD 274008 Specdb::NmrOneD 274009 Specdb::NmrOneD 274010 Specdb::NmrOneD 274011 Specdb::NmrOneD 274012 Specdb::NmrOneD 274013 Specdb::NmrOneD 274014 Specdb::NmrOneD 274015 Specdb::NmrOneD 274016 Specdb::NmrOneD 274017 Specdb::MsMs 313 Specdb::MsMs 314 Specdb::MsMs 315 Specdb::MsMs 3526 Specdb::MsMs 3527 Specdb::MsMs 3528 Specdb::MsMs 3529 Specdb::MsMs 3530 Specdb::MsMs 3531 Specdb::MsMs 3532 Specdb::MsMs 3533 Specdb::MsMs 3534 Specdb::MsMs 3535 Specdb::MsMs 3536 Specdb::MsMs 3537 Specdb::MsMs 3538 Specdb::MsMs 3539 Specdb::MsMs 3540 Specdb::MsMs 3541 Specdb::MsMs 3542 Specdb::MsMs 179004 Specdb::MsMs 179005 Specdb::MsMs 179006 Specdb::MsMs 181329 Specdb::MsMs 181330 Specdb::NmrTwoD 1199