62258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 3 18 19 4 6 12 5 7 8 13 14 15 9 16 10 17 11 20 11 21 22 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 6 4 12 2 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 2 3.732 3.732 2.866 2.866 4.5981 2 3.732 2 3.732 2.866 4.269 4.2881 5.135 4.9081 1.4631 4.269 4.269 3.1951 1.4631 4.269 2.866 1.095 2.095 1.095 0.595 -0.405 0.595 -0.905 -0.905 -1.905 -1.905 -2.405 1.405 0.0581 0.285 1.1319 -0.595 -0.595 2.405 2.405 -2.215 -2.215 -3.025 5 8 8 8 8 8 8 3 5 5 7 8 9 10 2 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC198043200804000008802A05200000200002400000888818000C80820328095118021002090000889871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-1-phenyl-propan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-1-phenyl-1-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-1-phenylpropan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-azanyl-1-phenyl-propan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-1-phenyl-propan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PUAQLLVFLMYYJJ-ZETCQYMHSA-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 2011.09.13 149.084064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H11NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 149.18974 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(=O)C1=CC=CC=C1)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@@H](C(=O)C1=CC=CC=C1)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 43.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 149.084064 11 1 1 0 0 0 0 0 1 4