3025961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 8 6 14 7 16 9 10 15 7 17 18 19 20 21 11 22 12 23 13 24 13 25 26 15 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7.1962 8.0622 6.3301 8.0622 3.732 6.3301 7.1962 8.9282 3.732 2.866 2.866 2 2 5.4641 4.5981 8.5991 5.7932 7.1962 8.6182 9.4651 9.2382 4.269 2.866 2.866 1.4631 1.4631 0.25 0.75 0.75 1.75 -0.75 1.75 2.25 0.25 -1.75 -0.25 -2.25 -0.75 -1.75 0.25 -0.25 2.06 2.06 2.87 -0.2869 -0.06 0.7869 -2.06 0.37 -2.87 -0.44 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 3 4 5 5 6 9 10 11 12 2 3 4 6 7 9 10 7 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07200000000000000000000000000000000000000003C400000000000000001C000001C00000000000C08811E00328092081000E013246244088280202102200898203064980820E2C09191842008608000C8C8071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-6-(2-phenylethynyl)pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEWKHUASLBMWRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.089149355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C#CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C#CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.089149355 15 0 0 0 0 0 0 0 1 -1