11815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 6 7 4 6 8 7 9 6 7 12 13 10 14 11 15 11 16 17 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.9889 4.9889 3.732 3.732 5.2619 4.6783 4.6783 2.866 2.866 2 2 5.7227 5.7227 2.866 2.866 1.4631 1.4631 -1.7552 1.7552 -0.5 0.5 0 -0.8047 0.8047 -1 1 -0.5 0.5 -0.4147 0.4147 -1.62 1.62 -0.81 0.81 8 8 8 8 8 8 3 3 4 8 9 10 4 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 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 0000037180703000000000000000000000000000000180000000300000000000000060010000001A00000000000C048098003000800000008802A05200000200002400000888010000C80820328815108021002080000889870988808E80000000001000000000000000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indene-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indene-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indene-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indene-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indane-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHKAJLSKXBADFT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=O)C2=CC=CC=C2C1=O 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 2021.10.14 146.036779430 11 0 0 0 0 0 0 0 1 -1