25523 1 2 3 4 5 6 7 8 9 20 20 20 14 8 8 8 8 8 2 2 3 2 5 -1 6 -1 7 -1 8 -1 1 4 4 4 4 9 5 6 7 8 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 3.4142 0.7071 0.7071 0.7071 1.4142 0 0 1.4142 4.4142 1.1642 2.8284 0 1.4142 2.1213 2.1213 0.7071 0.7071 1.1642 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371000038080000080000000000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;oxocalcium;silicate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;oxocalcium;silicate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;oxocalcium;silicate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;oxocalcium;silicate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;oxidanylidenecalcium;silicate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;ketocalcium;orthosilicate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCAARMUWIRURQS-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.8392722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Ca3O5Si Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-][Si]([O-])([O-])[O-].O=[Ca].[Ca+2].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-][Si]([O-])([O-])[O-].O=[Ca].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.8392722 9 0 0 0 0 0 0 0 4 1