68953 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 35 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 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 14 7 8 7 8 9 19 6 7 10 8 11 12 13 14 20 15 21 16 22 17 23 15 24 18 25 18 26 27 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 4 7 8 9 19 3 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 2 5.855 5.855 6.1279 4.5981 4.5981 5.5443 5.5443 7.1279 3.732 3.732 7.6279 7.6279 2.866 2.866 8.6279 8.6279 9.1279 6.4096 3.732 3.732 7.3179 7.3179 2.3291 8.9379 8.9379 9.7479 1 1.7552 -1.7552 0 0.5 -0.5 0.8047 -0.8047 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 -1.403 1.403 -0 3 8 8 8 8 8 8 8 8 8 8 8 8 4 5 5 6 9 9 10 11 12 13 14 16 17 9 6 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 2021.10.14 360 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 00000371C0703000001000000000000000000000000180000000306000000000000060014000001A0040000001AD048098003000800000008802A05200000200002400040888010000E8082032881510802100208000088B970988C08E82000010001000000400002000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-phenyl-indane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-phenylindene-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-phenylindene-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-phenylindene-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-2-phenyl-indene-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-phenyl-indane-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFLZIWVSQDZLNW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.97859 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H9BrO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br 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 2021.10.14 299.97859 18 1 0 1 0 0 0 0 1 -1