7436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 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 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 13 13 13 7 10 23 12 24 6 13 19 7 8 9 7 14 15 10 16 11 17 12 12 18 20 21 22 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 18 19 20 21 22 23 24 3.403 2.5369 4.269 5.135 4.269 5.135 4.269 3.403 5.135 3.403 5.135 4.269 6.001 5.3471 5.7456 2.866 5.672 5.672 4.5981 6.311 6.538 5.691 2 4.8059 1.655 -1.845 -2.845 2.655 0.155 1.655 1.155 -0.345 -0.345 -1.345 -1.345 -1.845 3.155 1.0724 1.7627 -0.035 -0.035 -1.655 2.965 2.6181 3.465 3.6919 -1.535 -3.155 8 8 8 8 8 8 5 5 8 9 10 11 8 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 184 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C04C19804320682C002008802A05200000200002420000888818E88C809263282953384710124C0110999879ADCB2CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3,4-bis(oxidanyl)phenyl]-2-(methylamino)ethanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PZMVOUYYNKPMSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.073893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H11NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.18854 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CNCC(=O)C1=CC(=C(C=C1)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CNCC(=O)C1=CC(=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 69.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.073893 13 0 0 0 0 0 0 0 1 47