61373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 9 8 10 7 8 11 12 13 14 8 1 1 1 1 2 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6.2089 3.6108 5.3429 4.4768 0.5369 4.9098 5.3429 4.4768 6.7458 3.0739 1.0739 0 5.4468 4.3729 1 1.5 2.5 0 2.25 4.5 1.5 1 1.31 1.19 2.56 2.56 4.81 4.81 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403800000000000000000000000000000000000000000000000000000000000000000A000008000000000080000008000002000800009008020000000000000000004000000100000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid;dihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid;dihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid;dihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid;dihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanedioic acid;dihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxalic acid;dihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEVPUGOOGXGPIO-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.01643791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(=O)O)O.O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(=O)O)O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.01643791 8 0 0 0 0 0 0 0 3 -1