34696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 7 8 3 5 9 10 4 6 11 12 4 13 14 7 15 8 16 8 17 18 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.5728 4.987 3.2799 4.2799 2.5728 4.987 3.2799 4.2799 2.2628 1.9739 5.5859 5.297 3.0426 4.5172 2 5.5598 3.0426 4.5172 0.5 0.5 1.2071 1.2071 -0.5 -0.5 -1.2071 -1.2071 1.0369 0.3395 0.3395 1.0369 1.7799 1.7799 -0.7373 -0.7373 -1.7799 -1.7799 8 8 8 8 8 8 8 8 1 1 2 2 3 5 6 7 3 5 4 6 4 7 8 8 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07000000000000000000000000000000000000000000000000000001000000000000018000000000008008000000000000000008000204200000000002000000808000000080800000001000000000000000880020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cycloocta-1,3,6-triene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LHNSMWDERKGLJK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 106.078250319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 106.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CCC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CCC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 106.078250319 8 0 0 0 0 0 0 0 1 -1