38988161 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 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 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 7 8 8 9 9 9 10 10 11 11 12 13 13 6 26 12 28 14 29 5 19 20 6 7 15 8 16 9 17 18 10 11 21 22 23 12 24 13 25 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 5 4 7 6 15 2 1 6 1 8 5 16 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 27 28 29 3.403 2.5369 4.269 5.135 5.135 4.269 6.001 4.269 6.8671 3.403 5.135 3.403 5.135 4.269 5.672 4.269 5.6025 6.3996 5.672 4.5981 7.1771 7.404 6.5571 2.866 5.672 3.403 5.672 2 4.8059 1.75 -1.75 -2.75 2.75 1.75 1.25 1.25 0.25 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 2.06 1.87 0.7751 0.7751 3.06 3.06 1.2131 2.06 2.2869 0.06 0.06 2.37 -1.56 -1.44 -3.06 5 6 8 8 8 8 8 8 5 6 8 8 10 11 12 13 4 1 10 11 12 13 14 14 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.356 Cactvs xemistry.com 2010.05.05 177 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.356 Cactvs xemistry.com 2010.05.05 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.356 Cactvs xemistry.com 2010.05.05 4 Count Rotatable Bond 5 E_NROTBONDS 3.356 Cactvs xemistry.com 2010.05.05 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.356 Cactvs xemistry.com 2010.05.05 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE198063206804002008002204200000200002020000888800688880B362282911380700124D011099807D0F0B50E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1S,2S)-2-amino-1-hydroxy-butyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1S,2S)-2-amino-1-hydroxybutyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1S,2S)-2-amino-1-hydroxybutyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1S,2S)-2-azanyl-1-oxidanyl-butyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1S,2S)-2-amino-1-hydroxy-butyl]pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2010.05.05 InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3/t7-,10-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2010.05.05 LENNRXOJHWNHSD-XVKPBYJWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2010.05.05 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 197.105193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 C10H15NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 197.231 SMILES Canonical 1 1.7.2 OEChem openeye.com 2010.05.05 CCC(C(C1=CC(=C(C=C1)O)O)O)N SMILES Isomeric 1 1.7.2 OEChem openeye.com 2010.05.05 CC[C@@H]([C@H](C1=CC(=C(C=C1)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.356 Cactvs xemistry.com 2010.05.05 86.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 197.105193 14 2 2 0 0 0 0 0 1 10