57393448 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 12 36 16 39 5 6 13 6 7 8 11 7 9 19 12 20 21 22 10 23 24 10 25 26 27 28 14 15 29 30 31 32 33 16 34 17 35 18 18 37 38 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 6 8 7 11 2 1 5 3 7 9 19 3 1 6 3 12 4 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 6.949 2.5861 5.7078 4.0501 4.3089 5.449 3.5723 2.829 2.2756 2 4.1373 5.949 6.5738 3.3181 5.0435 3.4052 5.1307 4.3116 4.6782 6.0637 3.8901 2.9591 2.4232 3.2457 2.2706 1.6613 1.4252 1.7089 5.3664 6.0567 6.8838 7.1108 6.2638 2.7562 5.5514 7.259 5.6926 4.3657 2.6401 -0.4705 -2.2352 1.3614 0.9043 1.8702 0.3955 2.8529 0.0387 1.5591 0.5979 -0.0919 -0.4705 1.8614 -0.6654 -0.5145 -1.6616 -1.5107 -2.0842 2.3682 0.4764 3.3852 2.9448 -0.43 -0.4205 2.1791 1.6429 0.8301 0.0504 -0.6826 -1.0811 1.3245 2.1714 2.3984 -0.4034 -0.1589 -1.0075 -1.7727 -2.7019 -2.8529 6 3 5 8 8 8 8 8 8 4 5 6 11 11 14 15 16 17 11 9 12 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723000000000000000000000000000000160000000306000000580000000010000001E00000800000E2CE198063206830002008002204200000200002020000888000E08880A362282911384700024C01198980790D0F30F80000100000000000000028000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1S,7R)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1S,7R)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>S</I>,7<I>R</I>)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1S,7R)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1S,7R)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1S,7R)-6-methyl-7-methylol-6-azabicyclo[3.2.1]octan-1-yl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21NO2/c1-16-12-5-3-7-15(9-12,14(16)10-17)11-4-2-6-13(18)8-11/h2,4,6,8,12,14,17-18H,3,5,7,9-10H2,1H3/t12?,14-,15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFXPALLSUMQWGK-ZRNAQANOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCCC(C2)(C1CO)C3=CC(=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1[C@H]([C@]2(CCCC1C2)C3=CC(=CC=C3)O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.157228913 18 3 2 1 0 0 0 0 1 -1