8433 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 28 29 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 1 1 1 2 3 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 4 5 18 19 6 7 8 10 9 11 12 20 13 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 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 28 29 2 2.866 3.732 2.866 3.732 2.866 4.5981 2 5.4641 3.732 4.5981 2 6.3301 3.732 5.4641 2.866 6.3301 3.9441 4.3426 1.4631 5.4641 4.269 4.0611 1.4631 6.8671 4.269 5.4641 2.866 6.8671 0.25 1.75 0.25 -0.25 1.25 -1.25 1.75 -1.75 1.25 -1.75 2.75 -2.75 1.75 -2.75 3.25 -3.25 2.75 -0.3326 0.3577 -1.44 0.63 -1.44 3.06 -3.06 1.44 -3.06 3.87 -3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 8 10 9 11 12 13 14 15 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 243 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000000000C048098003000800000008802A05200000200002400000888010000C80820328815108021002080000889870888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropane-1,3-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NZZIMKJIVMHWJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.083729621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=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 2021.10.14 224.083729621 17 0 0 0 0 0 0 0 1 -1