51371466 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 30 31 32 33 34 35 36 37 38 8 8 8 7 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 7 6 18 2 1 6 1 9 5 19 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 30 31 32 33 34 35 36 37 38 3.403 2.5369 4.269 5.135 5.135 4.269 6.001 6.001 4.269 6.8671 6.001 6.8671 3.403 5.135 3.403 5.135 4.269 5.672 4.269 5.6025 6.3996 4.5981 5.4641 7.1771 7.404 6.5571 6.621 6.001 5.381 6.5571 7.404 7.1771 2.866 5.672 3.403 5.672 2 4.8059 1.155 -2.345 -3.345 2.155 1.155 0.655 0.655 2.655 -0.345 1.155 3.655 2.155 -0.845 -0.845 -1.845 -1.845 -2.345 1.465 1.275 0.1801 0.1801 2.465 2.965 0.6181 1.465 1.6919 3.655 4.275 3.655 1.6181 1.845 2.6919 -0.535 -0.535 1.775 -2.155 -2.035 -3.655 5 6 8 8 8 8 8 8 5 6 9 9 13 14 15 16 4 1 13 14 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[(1S,2S)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[(1S,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[(1S,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[(1S,2S)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[(1S,2S)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 HUYWAWARQUIQLE-GWCFXTLKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 239.152144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H21NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 239.31074 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC[C@@H]([C@H](C1=CC(=C(C=C1)O)O)O)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 72.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 239.152144 17 2 2 0 0 0 0 0 1 10