838 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 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 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 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 6.311 6.538 5.691 2 4.8059 1.655 -1.845 -2.845 2.655 1.155 0.155 1.655 -0.345 -0.345 -1.345 -1.345 -1.845 3.155 2.005 1.0724 1.7627 -0.035 -0.035 2.965 -1.655 2.275 2.6181 3.465 3.6919 -1.535 -3.155 3 8 8 8 8 8 8 5 6 6 8 9 10 11 14 8 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 154 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-[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-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[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 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UCTWMZQNUQWSLP-UHFFFAOYSA-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 2011.09.13 183.089543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H13NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 183.20442 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 CNCC(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 2011.09.13 183.089543 13 1 0 1 0 0 0 0 1 10