59043205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 6 -1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 6 9 15 10 16 9 10 7 14 8 9 11 10 12 13 6 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 6 9 8 11 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.269 6.8671 2.5369 6.001 3.403 5.135 5.135 4.269 6.001 3.403 5.672 4.6675 3.8705 5.672 7.404 2 -1.5 0 0.5 1.5 -1 -1 0 0.5 0.5 0 -0.31 0.9749 0.9749 -1.31 0.31 0.19 6 7 6 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 137 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180623800000000000200000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1,2-dicarboxyethyl]azanide;yttrium IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1,2-dicarboxyethyl]azanide;yttrium IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1,2-dicarboxyethyl]azanide;yttrium IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R)-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]azanide;yttrium IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1,2-dicarboxyethyl]azanide;yttrium InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H6NO4.Y/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q-1;/t2-;/m1./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 VATNHMZDKMMWFT-HSHFZTNMSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 220.935531 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H6NO4Y- Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 221.00059 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(=O)O)[NH-])C(=O)O.[Y] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@H](C(=O)O)[NH-])C(=O)O.[Y] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 75.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 220.935531 10 1 1 0 0 0 0 0 2 1