21100 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 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 14 14 14 5 22 10 14 12 26 7 13 20 6 7 15 8 9 16 17 10 18 11 19 12 12 21 23 24 25 27 28 29 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 5 1 6 7 15 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 3.732 2.866 4.5981 5.4641 4.5981 4.5981 5.4641 3.732 5.4641 3.732 5.4641 4.5981 6.3301 2 4.5981 5.6762 6.0747 3.1951 6.001 4.9272 6.001 3.732 6.6401 6.8671 6.0201 5.135 2.31 1.4631 1.69 1.655 -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 1.775 1.0724 1.7627 -0.035 -0.035 2.965 -1.655 2.275 2.6181 3.465 3.6919 -3.155 -0.8081 -1.035 -1.8819 3 8 8 8 8 8 8 5 6 6 8 9 10 11 1 8 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C006008002204200000208002020000888800E88880F362286B11B84702324D0111BB807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-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-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-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-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWJCTZKFYGDABJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C=C1)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=C(C=C1)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.10519334 14 1 0 1 0 0 0 0 1 -1