70846 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 5 6 9 19 7 8 8 10 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 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 21 22 23 24 25 26 27 9.2619 4.9889 4.9889 5.2619 4.6783 4.6783 3.732 3.732 6.2619 2.866 2.866 6.7619 6.7619 2 2 7.7619 7.7619 8.2619 5.5436 2.866 2.866 6.4519 6.4519 1.4631 1.4631 8.0719 8.0719 -0 1.7552 -1.7552 0 0.8047 -0.8047 0.5 -0.5 0 1 -1 -0.866 0.866 0.5 -0.5 -0.866 0.866 -0 -0.5523 1.62 -1.62 -1.403 1.403 0.81 -0.81 -1.403 1.403 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 11 12 13 14 16 17 8 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 334 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000040000000000000000000000000180000000306000000000000060014000001A02000000000D068098203000800000008802A05200000200002405000888010002C80820328917108021002080000889870988C08E84000000001000000800000000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indene-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indene-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indene-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indene-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)indane-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJDUWAXIURWWLN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.0291072 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H9ClO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl 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 2021.10.14 256.0291072 18 0 0 0 0 0 0 0 1 -1