6433512 1 2 3 4 5 6 7 8 9 10 11 20 8 8 8 8 6 6 6 6 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 7 7 8 9 8 9 7 8 10 9 11 1 1 2 2 2 1 1 1 1 6 8 10 7 11 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 2.866 7.1962 3.732 6.3301 4.5981 5.4641 3.732 6.3301 4.5981 5.4641 -0.25 0.25 -0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 0.87 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100603800000008000000000000000000000000000000000000000000000000000000001A00000000000800808000000800000000880020D208000000000000000808000000400004000000000010000000000001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(E)-but-2-enedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(E)-2-butenedioate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(<I>E</I>)-but-2-enedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(E)-but-2-enedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(E)-but-2-enedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;fumarate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDRTWMBOUSPQON-TYYBGVCCSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.9578994 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H2CaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 154.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=CC(=O)[O-])C(=O)[O-].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=C/C(=O)[O-])\C(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.9578994 9 0 0 0 1 1 0 0 2 -1