64802 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 30 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 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 3 4 17 18 5 19 20 7 8 6 9 10 11 21 12 22 14 23 15 24 13 25 13 26 27 16 28 16 29 30 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 30 2 3.732 3.732 4.5981 2.866 2.866 4.5981 5.4641 3.732 2 5.4641 6.3301 6.3301 3.732 2 2.866 3.52 3.1215 3.9441 4.3426 4.0611 5.4641 4.269 1.4631 5.4641 6.8671 6.8671 4.269 1.4631 2.866 0.25 1.25 0.25 1.75 -0.25 -1.25 2.75 1.25 -1.75 -1.75 3.25 1.75 2.75 -2.75 -2.75 -3.25 1.8326 1.1423 -0.3326 0.3577 3.06 0.63 -1.44 -1.44 3.87 1.44 3.06 -3.06 -3.06 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 11 12 14 15 7 8 9 10 11 12 14 15 13 13 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0702000000000000000000000000000000000000000306000000000000000014000001A00000000000C048098003000800000008802A05200000200002400000888010000C80820328015108021002080000889870888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylpropan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QGGZBXOADPVUPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.104465066 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.104465066 16 0 0 0 0 0 0 0 1 -1