69825390 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 14 6 22 11 26 13 27 28 29 8 14 20 7 8 15 9 10 16 17 11 18 12 19 13 13 21 23 24 25 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 6 1 8 7 15 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 4.4768 3.6108 5.3429 0.5369 6.2089 5.3429 5.3429 6.2089 4.4768 6.2089 4.4768 6.2089 5.3429 7.0749 5.3429 6.4209 6.8195 3.9399 6.7458 5.672 6.7458 4.4768 7.3849 7.6118 6.7649 3.0739 5.8798 1.0739 0 4.81 1.31 0.31 3.1735 5.81 4.31 3.31 4.81 2.81 2.81 1.81 1.81 1.31 6.31 4.93 4.2274 4.9177 3.12 3.12 6.12 1.5 5.43 5.7731 6.62 6.8469 1.62 0 3.4835 3.4835 5 8 8 8 8 8 8 6 7 7 9 10 11 12 1 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 154 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002008002204200000200002020000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate 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;hydrate 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;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO3.H2O/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H2/t9-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SLGFWXQRPFMMDN-FVGYRXGTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.10010796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H15NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C1=CC(=C(C=C1)O)O)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.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.10010796 14 1 1 0 0 0 0 0 2 -1