7410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 5 3 4 5 6 10 7 11 9 8 12 8 13 14 15 16 17 2 2 1 1 1 1 2 1 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 2 2.866 2 3.732 2.866 2 3.732 2.866 3.732 1.4631 4.269 1.4631 4.269 2.866 4.042 4.269 3.422 1.75 0.25 -0.25 -0.25 1.25 -1.25 -1.25 -1.75 1.75 0.06 0.06 -1.56 -1.56 -2.37 1.2131 2.06 2.2869 8 8 8 8 8 8 2 2 3 4 6 7 3 4 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 101 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C048098003200800000008802A05200000200002400000888010000C80820328015108021002080000889870888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetophenone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KWOLFJPFCHCOCG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.057515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.14852 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1=CC=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.057515 9 0 0 0 0 0 0 0 1 2