7148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 5 5 6 6 7 7 7 8 8 9 9 10 4 4 7 11 12 4 5 6 8 13 9 14 15 16 17 10 18 10 19 20 2 1 1 1 1 1 2 1 1 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 2 3.732 2.866 2.866 2 3.732 3.732 2 3.732 2.866 3.9441 4.3426 1.4631 4.269 4.352 3.732 3.112 1.4631 4.269 2.866 1.25 1.25 -0.25 0.75 -0.75 -0.75 2.25 -1.75 -1.75 -2.25 0.6674 1.3577 -0.44 -0.44 2.25 2.87 2.25 -2.06 -2.06 -2.87 8 8 8 8 8 8 3 3 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C048098003200800000008802A05200000200002400000888010000C80820328015108021002080000889870888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylpropan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylpropan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propiophenone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRIOVPPHQSLHCZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 134.073164938 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H10O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 134.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)C1=CC=CC=C1 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 2021.10.14 134.073164938 10 0 0 0 0 0 0 0 1 -1