6328392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 6 6 6 6 6 6 5 1 1 1 1 1 9 3 1 1 2 3 3 3 4 4 5 5 6 7 8 6 7 8 4 5 10 6 11 7 12 13 14 9 2 1 3 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.403 2.269 1.403 0.5369 2.269 0.5369 2.269 1.403 0.5369 1.403 0 2.8059 0 2.8059 0 5.62 2 1.5 1.5 0.5 0.5 5.12 4.62 2.62 1.81 1.81 0.19 0.19 8 8 8 8 8 8 1 1 3 3 4 5 6 7 4 5 6 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 62.2 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 00000371826300000000000000000000000000000000000000002C0000000000000000018000201C00000000000800C112043C8092081000B0003067440082802031022008D8203864980820E2C09191842008608000C8C8061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 cyanoboron;pyridine IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cyanoboron;pyridine IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 cyanoboron;pyridine IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cyanoboron;pyridine IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cyanoboron;pyridine InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C5H5N.CBN/c1-2-4-6-5-3-1;2-1-3/h1-5H; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UBZQLDWOGPSQLA-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.054579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H5BN2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 115.9283 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [B]C#N.C1=CC=NC=C1 SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [B]C#N.C1=CC=NC=C1 Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 36.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.054579 9 0 0 0 0 0 0 0 2 1