6420088 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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 13 11 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 5 21 10 25 12 26 7 13 19 6 7 14 8 9 15 16 10 17 11 18 12 12 20 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 1 7 6 14 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 23 24 25 26 3.403 2.5369 4.269 5.135 4.269 4.269 5.135 3.403 5.135 3.403 5.135 4.269 6.001 4.269 5.3471 5.7456 2.866 5.672 4.5981 5.672 3.403 6.538 5.691 6.311 2 4.8059 1.3865 -2.1135 -3.1135 2.3865 0.8865 -0.1135 1.3865 -0.6135 -0.6135 -1.6135 -1.6135 -2.1135 2.8865 1.5065 0.8039 1.4942 -0.3035 -0.3035 2.6965 -1.9235 2.0065 3.1965 3.4235 2.3496 -1.8035 -3.4235 5 8 8 8 8 8 8 5 6 6 8 9 10 11 1 8 9 10 11 12 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 154 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 4 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002008002204200000200002020000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1/i1-1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UCTWMZQNUQWSLP-UTDSSMFPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.100977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H13NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.205154 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CNCC(C1=CC(=C(C=C1)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 [11CH3]NC[C@@H](C1=CC(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 72.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.100977 13 1 1 0 0 0 0 1 1 10