69762266 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 8 8 8 8 8 8 7 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 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 18 18 19 19 8 27 13 36 15 37 16 38 18 39 19 40 10 17 25 9 10 20 11 12 21 22 13 23 14 24 15 15 26 18 19 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 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 8 1 10 9 20 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 1.403 0.5369 2.269 2.269 4.001 0.5369 3.135 2.269 2.269 3.135 1.403 3.135 1.403 3.135 2.269 2.269 4.001 3.135 1.403 2.269 3.3471 3.7456 0.866 3.672 2.5981 3.672 1.403 2.8059 4.311 4.538 3.691 3.5335 2.7365 1.8015 1.0044 0 2.8059 1.732 4.538 0 9.095 5.595 4.595 0.31 1.31 1.31 10.0949 8.595 7.595 9.095 7.095 7.095 6.095 6.095 5.595 1.31 10.5949 1.81 1.81 9.215 8.5123 9.2026 7.405 7.405 10.4049 5.785 9.715 1 10.058 10.9049 11.1319 2.2849 2.2849 2.2849 2.2849 5.905 4.285 0 1.62 1.62 5 8 8 8 8 8 8 8 9 9 11 12 13 14 1 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002008002204200000200002020000888800E88880B362282911384700125D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 glycerol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol 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;propane-1,2,3-triol 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;propane-1,2,3-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propane-1,2,3-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;propane-1,2,3-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 glycerol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO3.C3H8O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;4-1-3(6)2-5/h2-4,9-13H,5H2,1H3;3-6H,1-2H2/t9-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LVZCYYLUEQBYON-FVGYRXGTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.13688739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H21NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C1=CC(=C(C=C1)O)O)O.C(C(CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC[C@@H](C1=CC(=C(C=C1)O)O)O.C(C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.13688739 19 1 1 0 0 0 0 0 2 -1