6451477 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 6 7 3 4 8 5 9 6 10 7 11 12 13 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 3.1235 2.6235 3.6235 2 4.247 2.2225 4.0245 2.3545 3.8925 1.3955 4.8514 1.7378 4.5092 -1.0953 1.0953 1.0953 0.3135 0.3135 -0.6614 -0.6614 1.6539 1.6539 0.4515 0.4515 -1.048 -1.048 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180602000000000000000000000000000000000000000000000000400000000000000001A00000000000800A080020000000004008000204200000008000020000808000000000800000001000000000000000080000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepin IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxepin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ATYBXHSAIOKLMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 94.041864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 94.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=COC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=COC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 94.041864811 7 0 0 0 0 0 0 0 1 -1