70896145 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 8 8 8 7 6 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 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 7 11 13 14 11 22 39 22 15 21 8 9 10 23 24 25 26 27 28 29 30 31 13 15 16 19 32 33 16 17 18 34 18 35 36 20 37 21 22 38 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 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 3.7282 6.3282 4.6 12.4564 11.5903 9.8583 2.8641 2 2.3608 3.3674 4.5961 8.9923 5.4602 7.1923 8.9923 8.0983 7.1923 8.0983 9.8583 10.7243 10.7243 11.5903 2.3121 1.4643 1.6879 1.825 2.0487 2.8965 3.9032 3.6795 2.8317 5.0599 5.8569 8.1055 6.6565 8.1055 9.8583 11.2613 12.9933 0.0361 0.5261 1.5327 0.0019 1.5019 -1.4981 0.5394 1.0428 -0.3247 1.4035 0.5327 0.0019 0.0294 0.0227 -0.9981 0.5366 -1.0189 -1.5327 0.5019 0.0019 -0.9981 0.5019 1.5785 1.3548 0.507 -0.0126 -0.8604 -0.6367 1.0914 1.9392 1.7156 -0.444 -0.4471 1.1565 -1.331 -2.1527 1.1219 -1.3081 0.3119 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 12 14 14 15 17 19 20 15 21 15 16 19 16 17 18 18 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C4000000000000000B1F000001E00000800000C4CE19E063ECEF2081600A80334F74C0282882035222008D8217E6CD80D26FAC4B59F8679A8E6C011CAF9C7B8D9F39E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-tert-butoxy-2-oxo-ethoxy)quinoline-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-quinolinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]quinoline-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-tert-butoxy-2-keto-ethoxy)quinoline-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17NO5/c1-16(2,3)22-14(18)9-21-12-4-5-13-10(7-12)6-11(8-17-13)15(19)20/h4-8H,9H2,1-3H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVJWNTRBYBFEQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)COC1=CC2=CC(=CN=C2C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)COC1=CC2=CC(=CN=C2C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.11067264 22 0 0 0 0 0 0 0 1 -1