11421 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 3 4 4 5 6 7 9 8 10 8 11 12 2 2 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 3.732 2 3.732 2.866 4.5981 2.866 4.5981 3.732 5.135 2.3291 5.135 3.732 1.5 0.5 0.5 0 -0 -1 -1 -1.5 0.31 -1.31 -1.31 -2.12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0000037180603000000000000000000000000000000000000000200000000000000000000000001A000000000008048080000000000000008800A05200000000002000000808010000480800000001000000000080000881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzoquinone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexa-3,5-diene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexa-3,5-diene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexa-3,5-diene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexa-3,5-diene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 o-benzoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WOAHJDHKFWSLKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.021129366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)C(=O)C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)C(=O)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 108.021129366 8 0 0 0 0 0 0 0 1 -1