134660 1 2 3 4 5 6 7 8 9 10 11 20 20 20 8 8 8 8 8 8 5 5 1 2 2 2 3 2 4 -1 5 -1 6 -1 7 -1 8 -1 9 -1 4 5 6 7 8 9 10 10 10 11 11 11 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 4.673 7.7121 2 3 3.7071 5.3801 7.2121 6.8461 3 6.3461 -1.1983 0.25 0.3323 -0.1983 -1.1983 0.5088 0.9571 1.1983 -0.1677 -0.1983 0.6983 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 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 00000371030038000000080000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tricalcium;diborate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2BO3.3Ca/c2*2-1(3)4;;;/q2*-3;3*+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VLCLHFYFMCKBRP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.8758706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 B2Ca3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.8758706 11 0 0 0 0 0 0 0 5 -1