12626564 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 12 13 13 13 6 10 13 4 22 23 6 7 14 6 8 9 15 16 17 11 18 12 19 11 12 20 21 24 25 26 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 3 6 7 14 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 2 2.866 3.732 3.732 2.866 2.866 4.5981 2 3.732 2.866 2 3.732 2 4.4682 4.2881 5.135 4.9081 1.4631 4.269 1.4631 4.269 4.269 3.1951 1.69 1.4631 2.31 1.845 -2.655 2.845 1.845 0.345 1.345 1.345 -0.155 -0.155 -1.655 -1.155 -1.155 -3.155 2.27 0.8081 1.035 1.8819 0.155 0.155 -1.465 -1.465 3.155 3.155 -2.6181 -3.465 -3.6919 3 8 8 8 8 8 8 4 5 5 8 9 10 10 14 8 9 11 12 11 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 174 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC198063206804004008802A05200000208002420000888818608C80C263284B51B80312024D01108A98798CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-1-(4-methoxyphenyl)propan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-1-(4-methoxyphenyl)-1-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-1-(4-methoxyphenyl)propan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-1-(4-methoxyphenyl)propan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-1-(4-methoxyphenyl)propan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H13NO2/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7H,11H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OAXMCCKHVVXIQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.21572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(=O)C1=CC=C(C=C1)OC)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(=O)C1=CC=C(C=C1)OC)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 13 1 0 1 0 0 0 0 1 4