68830066 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 40 41 42 43 8 8 8 7 6 6 6 6 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 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 7 13 9 21 11 22 6 15 6 7 8 10 12 9 25 11 11 26 15 27 14 16 17 19 28 18 29 20 30 20 31 23 32 33 34 35 36 37 38 39 24 40 41 42 43 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 19 14 32 23 24 40 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 36 37 38 39 40 41 42 43 5.4804 2 2 5.492 4.5981 4.5981 5.492 3.732 2.866 3.732 2.866 6.3981 6.3406 7.2124 6.3981 6.3291 8.0726 7.1893 7.224 8.061 2 2 8.0957 8.9559 3.732 3.732 6.9338 6.9338 5.7886 8.6131 7.1821 6.6906 8.5943 2.62 2 1.38 1.38 2 2.62 8.1029 9.2721 9.4892 8.6397 1.0074 -0.0272 -2.0272 -2.0619 -0.5272 -1.5272 0.0074 -0.0272 -0.5272 -2.0272 -1.5272 -0.5064 1.5173 1.0274 -1.5481 2.5173 1.5374 3.0272 0.0274 2.5373 0.9728 -3.0272 -0.4625 0.0475 0.5928 -2.6472 -0.1944 -1.8601 2.821 1.2336 3.6472 -0.2887 2.8535 0.9728 1.5928 0.9728 -3.0272 -3.6472 -3.0272 -1.0825 -0.4858 0.3637 0.5808 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 4 4 5 5 5 6 7 8 9 10 12 13 13 14 16 17 18 19 6 15 6 7 8 10 12 9 11 11 15 14 16 17 18 20 20 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0CC19E063EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000A40004080020400148000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(2-prop-1-enylphenoxy)quinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H19NO3/c1-4-7-14-8-5-6-9-17(14)24-18-10-11-21-16-13-20(23-3)19(22-2)12-15(16)18/h4-13H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MESLZWOAKCYECS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.13649347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H19NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.13649347 24 0 0 0 1 0 1 0 1 -1