11988275 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 27 28 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 15 4 16 5 17 6 18 7 19 8 20 9 21 10 22 11 23 12 24 13 25 14 26 14 27 28 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 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 19 20 21 22 23 24 25 26 27 28 5.5 5 5 5.5 4 5 3.5 4 2.5 3.5 2 2.5 2.5 2 6.12 4.38 5.31 6.12 3.69 5.31 3.81 3.69 2.19 3.81 1.38 2.19 3.12 1.38 1.299 0.433 2.1651 -0.433 2.1651 -1.299 1.299 -1.299 1.299 -2.1651 0.433 -2.1651 -0.433 -1.299 1.299 0.433 2.702 -0.433 2.702 -1.836 0.7621 -0.7621 1.836 -2.702 0.433 -2.702 -0.433 -1.299 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 3 4 5 6 7 8 9 10 11 12 13 2 3 4 5 6 7 8 9 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000000000000008000204200000000000000000808000000000800000001000000000000000080000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclotetradecaheptaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RYQWRHUSMUEYST-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=CC=CC=CC=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=CC=CC=CC=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.109550447 14 0 0 0 0 0 0 0 1 -1