6352 1 2 3 20 6 6 1 2 2 -1 3 -1 2 3 3 1 5 255 1 2 3 2.5 2 3 0.433012694120407 -0.433012694120407 -0.433012694120407 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371004000000000080000000000000000000000000000000000000000000000000000000008000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;acetylide IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;acetylide IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;acetylide IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;acetylide IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;acetylide InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C2.Ca/c1-2;/q-2;+2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UIXRSLJINYRGFQ-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.962591 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2Ca Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.0994 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [C-]#[C-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [C-]#[C-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.962591 3 0 0 0 0 0 0 0 2 1