4105489 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 8 7 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 2 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 27 7 8 9 18 4 5 6 17 9 10 8 19 20 7 21 22 23 24 25 26 11 12 13 28 29 14 30 15 31 16 32 16 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 4 1 3 9 10 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 34 4.1907 7.1298 7.3886 4.8978 9.2206 7.0181 6.152 8.9618 5.3978 3.9318 5.139 3.2247 3.673 2.2588 2.7071 2 7.3958 6.9694 9.8119 9.4326 7.5998 6.7548 5.8473 5.6091 8.7497 9.5531 4.3511 4.5401 5.5774 3.3852 4.1114 1.8204 2.5466 1.4011 0.3988 -0.1743 0.7916 -0.3083 0.0328 2.1402 1.6402 -0.9331 -1.1743 -0.5671 -2.1402 0.14 -1.533 -0.1188 -1.7919 -1.0848 0.1716 -0.7732 -0.1536 0.6154 2.3548 2.7016 2.1802 1.3408 -1.5158 -1.1196 0.9977 -2.3007 -2.5786 0.7389 -1.9714 0.3196 -2.3907 -1.2452 3 8 8 8 8 8 8 4 10 10 12 13 14 15 1 12 13 14 15 16 16 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07220000000000000000000000000000000000000003C58B1000000000000010000001E00100800000D4CC19804300083C002008002244240000200002002000888800808880A262280911184700024D001989807B0C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylene-3-phenyl-quinuclidin-1-ium-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylene-3-phenyl-quinuclidin-1-ium-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H17NO/c1-11-14(16,12-5-3-2-4-6-12)13-7-9-15(11)10-8-13/h2-6,13,16H,1,7-10H2/p+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZZNFAHFZYUQEAO-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 216.138839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H18NO+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 216.29882 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C=C1C(C2CC[NH+]1CC2)(C3=CC=CC=C3)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C=C1C(C2CC[NH+]1CC2)(C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 24.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 216.138839 16 1 0 1 0 0 0 0 1 1