57402720 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 8 8 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 14 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 11 20 13 21 4 8 14 16 18 7 8 10 9 14 12 15 16 11 22 13 13 23 24 17 25 26 18 27 19 28 29 30 31 32 33 34 35 36 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2.866 2.866 6.358 7.2641 7.1951 5.4641 6.358 5.4641 6.3465 4.5981 3.732 4.5981 3.732 7.2641 5.4747 7.2067 5.4632 6.3233 6.3118 2 2.866 4.5981 4.5981 7.7998 4.9414 7.7472 4.9227 6.9318 6.3046 5.6918 1.69 1.4631 2.31 2.246 2.866 3.486 -0.5172 -2.5172 -2.5519 -2.038 2.0273 -1.0172 -0.4825 -2.0172 0.5174 -0.5172 -1.0172 -2.5172 -2.0172 -0.9964 1.0074 1.0274 2.0073 2.5173 3.5172 -1.0172 -3.5172 0.1028 -3.1372 -0.6843 0.6912 0.7236 2.311 3.5244 4.1372 3.51 -0.4803 -1.3272 -1.5541 -3.5172 -4.1372 -3.5172 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 6 6 7 8 9 9 10 11 12 15 17 4 8 14 16 18 7 8 10 14 12 15 16 11 13 13 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 342 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000000000000000000000000000000000000003C5880000000000000B1FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4B19B84B02A66C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methyl-3-pyridyl)cinnoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methyl-3-pyridinyl)cinnoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methylpyridin-3-yl)cinnoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methylpyridin-3-yl)cinnoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methylpyridin-3-yl)cinnoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-(6-methyl-3-pyridyl)cinnoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15N3O2/c1-10-4-5-11(8-17-10)13-9-18-19-14-7-16(21-3)15(20-2)6-12(13)14/h4-9H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UONJPSDTLULUQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.116426730 21 0 0 0 0 0 0 0 1 -1