159415 1 2 3 4 5 6 7 20 13 13 8 8 8 8 1 2 4 -1 5 -1 2 2 3 3 4 6 5 7 1 2 1 2 1 5 255 1 2 3 4 5 6 7 4.5981 6.3301 2.866 5.4641 3.732 7.1962 2 -0.25 -0.25 -0.25 0.25 0.25 0.25 0.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7.5 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 00000371000038000000180000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;oxido(oxo)alumane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;oxido(oxo)alumane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;oxido(oxo)alumane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;oxido(oxo)alumane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;oxidanidyl(oxidanylidene)alumane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;keto(oxido)alumane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2Al.Ca.4O/q;;+2;;;2*-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFWJKVMFIVXPKK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 157.905326 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Al2CaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.04 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-][Al]=O.[O-][Al]=O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-][Al]=O.[O-][Al]=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 2021.10.14 157.905326 7 0 0 0 0 0 0 0 3 -1