31513 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 6 23 11 15 12 16 13 27 8 14 22 7 8 17 9 10 18 19 12 20 11 21 13 13 24 25 26 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 1 7 8 17 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 3.732 6.3301 2.866 4.5981 5.4641 4.5981 4.5981 5.4641 3.732 5.4641 5.4641 3.732 4.5981 6.3301 7.1962 2 4.5981 5.6762 6.0747 3.1951 6.001 4.9272 3.732 6.6401 6.8671 6.0201 4.0611 7.5062 7.7331 6.8862 2.31 1.4631 1.69 1.655 -1.845 -1.845 -2.845 2.655 1.155 0.155 1.655 -0.345 -0.345 -1.345 -1.345 -1.845 3.155 -1.345 -1.345 1.775 1.0724 1.7627 -0.035 -0.035 2.965 2.275 2.6181 3.465 3.6919 -3.155 -1.8819 -1.035 -0.8081 -0.8081 -1.035 -1.8819 3 8 8 8 8 8 8 6 7 7 9 10 11 12 1 9 10 12 11 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 188 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C006008002204200000208002020000088800E88880F372286B11B84702325D0151BB807D0F0BE0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dimethoxy-4-[2-(methylamino)-1-oxidanyl-ethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKGDBJAHIIXDDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.11575802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C(=C1)OC)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C(=C1)OC)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.11575802 16 1 0 1 0 0 0 0 1 -1