6724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 7 8 4 5 6 7 9 8 10 11 12 8 13 15 14 16 13 17 14 18 19 20 2 2 1 1 2 1 2 1 2 1 1 1 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 14 15 16 17 18 19 20 4.8714 2.7696 3.8 4.666 2.9061 3.8 4.3009 3.3073 5.5321 2 4.666 2.9061 5.5321 2 6.069 1.4643 4.666 2.9132 6.069 1.4643 1.8694 1.9108 -0.3762 0.1238 0.1585 -1.3762 1.0482 1.0677 -0.3762 -0.3554 -1.8762 -1.9108 -1.3762 -1.397 -0.0662 -0.0433 -2.4962 -2.5308 -1.6862 -1.709 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 6 6 9 10 11 12 4 5 6 9 10 11 12 13 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 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 0000037180703000000000000000000000000000000180000000306000000000000060C15000001A00000000000C048098003000C00000008802A05200000200002400000888010000C8082032801510802100208000088987088AC08E80000200001000000000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthylene-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthylene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthylene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthylene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthylene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acenaphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFPRJLBZLPBTPZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2 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 2021.10.14 182.036779430 14 0 0 0 0 0 0 0 1 -1