681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 9 21 11 22 6 19 20 5 6 12 13 7 8 14 15 9 16 10 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 4.269 2.5369 6.8671 6.001 5.135 6.001 5.135 4.269 4.269 3.403 3.403 6.6116 6.2131 5.3905 5.789 5.672 4.269 2.866 6.8671 7.404 4.8059 2 2.405 1.405 -2.095 -0.595 -0.095 -1.595 0.905 -0.595 1.405 -0.095 0.905 -0.7027 -0.0124 -1.4873 -2.1776 1.215 -1.215 -0.405 -2.715 -1.785 2.715 1.095 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 119 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 3 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C04C1980430068040020080022042000002000020200008888006888809262282911380700124D01109980790D0B00E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminoethyl)benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminoethyl)benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminoethyl)benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-azanylethyl)benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminoethyl)pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VYFYYTLLBUKUHU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 153.078979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H11NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 153.17844 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1CCN)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1CCN)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 153.078979 11 0 0 0 0 0 0 0 1 18