70077220 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 46 47 48 49 50 51 52 53 54 8 8 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 33 14 51 16 52 24 53 25 54 24 25 11 17 31 10 11 26 12 13 27 28 14 29 15 30 16 16 32 34 35 36 20 21 24 37 22 23 25 38 39 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 9 1 11 10 26 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7.0749 6.2089 7.9409 3.135 9.24 2.269 8.374 8.807 7.9409 7.9409 8.807 7.0749 8.807 7.0749 8.807 7.9409 9.673 1.403 7.5079 0.5369 1.403 6.6419 7.5079 2.269 8.374 7.9409 9.019 9.4175 6.538 9.3439 8.27 9.3439 7.0749 9.983 10.2099 9.363 0.866 8.0449 0.8469 0 0.2269 0.783 1.403 2.023 6.9519 6.105 6.3319 6.8879 7.5079 8.1279 5.672 8.4779 3.672 9.7769 4.81 1.31 0.31 6.0435 10.4669 7.5435 11.9669 5.81 4.31 3.31 4.81 2.81 2.81 1.81 1.81 1.31 6.31 6.0435 10.4669 6.5435 5.0435 10.9669 9.4669 6.5435 10.9669 4.93 4.2274 4.9177 3.12 3.12 6.12 1.5 5.43 5.7731 6.62 6.8469 5.7335 10.1569 7.0804 6.8535 6.0065 5.0435 4.4235 5.0435 11.5039 11.2769 10.43 9.4669 8.8469 9.4669 1.62 0 6.3535 10.7769 5 8 8 8 8 8 8 9 10 10 12 13 14 15 1 12 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00100800000D14E19806320E82C00200880220D208000200002020000888810E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-methylpropanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-methylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1<I>R</I>)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-methylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-methylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;2-methylpropanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol;isobutyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO3.2C4H8O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2*1-3(2)4(5)6/h2-4,9-13H,5H2,1H3;2*3H,1-2H3,(H,5,6)/t9-;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UTWKJVAGTVQJJJ-WWPIYYJJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.19440226 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H29NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)O.CC(C)C(=O)O.CNCC(C1=CC(=C(C=C1)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)O.CC(C)C(=O)O.CNC[C@@H](C1=CC(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.19440226 25 1 1 0 0 0 0 0 3 -1