27833 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 8 8 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 5 13 12 17 12 5 6 12 8 19 7 10 9 11 9 20 21 14 22 15 23 16 24 25 15 26 27 28 29 30 18 31 32 33 34 35 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 4 8 19 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 35 3.732 4.5981 6.3301 5.4641 4.5981 6.3301 6.3301 4.5981 5.4641 7.2241 7.2241 5.4641 2.866 8.1301 8.1301 2 4.5981 3.732 4.5981 4.0611 5.4641 7.2169 7.2169 3.2646 2.4675 8.6659 8.6659 1.69 1.4631 2.31 4.8101 5.2087 3.422 3.1951 4.042 0.4827 -1.0173 -1.0173 0.4827 0.9827 0.9827 1.9827 1.9827 2.4827 0.448 2.5173 -0.5173 0.9827 0.9619 2.0035 0.4827 -2.0173 -2.5173 0.3627 2.2927 3.1027 -0.172 3.1373 1.4576 1.4576 0.6498 2.3156 1.0196 0.1727 -0.0543 -2.5999 -1.9097 -1.9804 -2.8273 -3.0543 3 8 8 8 8 8 8 5 6 6 7 10 11 14 1 7 10 11 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000000000000000000000000000000000000000304000000000000000810000001E00000000000C08E1980632C883000400880224425800820000210200088800086488082422C0B1918E3008608600C8E8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-ethoxy-2H-quinoline-1-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethoxy-2H-quinoline-1-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-ethoxy-2H-quinoline-1-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 2-ethoxy-2H-quinoline-1-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethoxy-2H-quinoline-1-carboxylic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GKQLYSROISKDLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.120843 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H17NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.28968 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1C=CC2=CC=CC=C2N1C(=O)OCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1C=CC2=CC=CC=C2N1C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 38.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.120843 18 1 0 1 0 0 0 0 1 1