6321301 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 6 7 18 1 1 6 1 5 9 19 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 3.4029612541199 2.5369358062744 4.2689867019653 5.1350121498108 5.1350121498108 4.2689867019653 6.0010375976562 6.0010375976562 4.2689867019653 6.8670625686645 6.0010375976562 6.8670625686645 3.4029612541199 5.1350121498108 3.4029612541199 5.1350121498108 4.2689867019653 5.6719479560852 4.2689867019653 5.6025094985962 6.3995661735535 4.5980763435364 5.4641017913818 7.1770625114441 6.557062625885 7.403998374939 6.6210374832153 6.0010375976562 5.3810377120972 6.557062625885 7.403998374939 7.1770625114441 2.8660254478455 5.6719479560852 3.4029612541199 5.6719479560852 2 4.8059225082397 1.1549999713898 -2.3450000286102 -3.3450000286102 2.1549999713898 1.1549999713898 0.654999971389771 0.654999971389771 2.6549999713898 -0.344999998807907 1.1549999713898 3.6549999713898 2.1549999713898 -0.845000028610229 -0.845000028610229 -1.8450000286102 -1.8450000286102 -2.3450000286102 1.4650000333786 1.2749999761581 0.180052384734154 0.180052474141121 2.4649999141693 2.9649999141693 0.618064284324646 1.6919356584549 1.4650000333786 3.6549999713898 4.2750000953674 3.6549999713898 1.6180642843246 1.8449999094009 2.6919355392456 -0.535000026226044 -0.535000026226044 1.7749999761581 -2.1549999713898 -2.0350000858307 -3.6549999713898 6 5 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 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.356 Cactvs xemistry.com 2010.05.05 223 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.356 Cactvs xemistry.com 2010.05.05 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1R,2R)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1R,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Preferred 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1R,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Systematic 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1R,2R)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Traditional 1 2.0.0 LexiChem openeye.com 2010.05.05 4-[(1R,2R)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2010.05.05 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-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2010.05.05 HUYWAWARQUIQLE-ZWNOBZJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2010.05.05 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 239.152144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 C13H21NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 239.31074 SMILES Canonical 1 1.7.2 OEChem openeye.com 2010.05.05 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C 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)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.356 Cactvs xemistry.com 2010.05.05 72.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 239.152144 17 2 2 0 0 0 0 0 1 10