10821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 2 3 7 4 9 5 10 6 11 6 12 13 8 14 2 1 1 1 1 2 1 2 1 1 1 1 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 2 3.732 2 3.732 2.866 2.866 2.866 1.4631 4.269 1.4631 4.269 2.866 2.866 -0.31 -0.81 -0.81 -1.81 -1.81 -2.31 0.69 1.69 -0.5 -0.5 -2.12 -2.12 -2.93 2.31 8 8 8 8 8 8 1 1 2 3 4 5 2 3 4 5 6 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 98.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180700000000000000000000000000000000000000000300000000000000000010000001800000000000C00801800300080000000C01A204200080200002000000888000000880820228011108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethynylbenzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 ethynylbenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethynylbenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethynylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 ethynylbenzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UEXCJVNBTNXOEH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 102.04695 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 102.13324 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C#CC1=CC=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C#CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 102.04695 8 0 0 0 0 0 0 0 1 1