23115911 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 39 40 41 42 43 44 45 16 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 4 5 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 5 6 7 8 13 36 20 38 22 39 40 41 42 43 44 45 12 14 27 13 23 24 15 25 16 17 26 18 19 28 29 30 31 32 33 20 34 21 35 22 22 37 1 1 2 2 1 1 1 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 2 1 2 1 1 13 2 12 15 25 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 5.7759 4.4768 3.6108 5.3429 6.6419 4.9098 5.2759 6.2759 0.5369 11.0148 6.2089 6.2089 5.3429 7.0749 5.3429 7.0749 7.9409 4.4768 6.2089 4.4768 6.2089 5.3429 6.4209 6.8195 5.3429 7.0749 5.672 7.6949 7.0749 6.4549 7.6309 8.4779 8.2509 3.9399 6.7458 4.4768 6.7458 3.0739 5.8798 7.1788 4.3729 1.0739 0 11.5517 10.4779 0.866 8.542 5.042 4.042 1.366 0.366 1.732 0 5.581 5.581 9.542 8.542 8.042 10.0421 7.042 11.0421 9.542 6.542 6.542 5.542 5.542 5.042 7.9594 8.6497 8.662 9.422 9.852 11.0421 11.6621 11.0421 9.0051 9.232 10.079 6.852 6.852 9.162 5.232 5.352 3.732 1.056 0.676 5.891 5.891 5.891 5.891 3 8 8 8 8 8 8 13 15 15 18 19 20 21 2 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 268 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723C00400000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C002808002204200300200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;sulfuric acid;dihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17NO3.H2O4S.2H2O/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RSEMROAWIFPMIB-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.10935248 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H23NO9S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.10935248 22 1 0 1 0 0 0 0 4 -1