9117850 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 13 15 15 16 17 18 18 19 19 20 20 21 10 14 8 14 24 10 13 28 17 20 7 8 11 9 10 12 14 22 15 23 16 25 17 26 27 16 29 30 18 19 31 21 32 21 33 34 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 3.8 6.3981 4.666 5.5321 6.3981 3.8 4.666 3.8 5.5321 4.666 2.9061 2.9061 5.5321 5.5321 2 2 6.3981 7.2641 8.1301 7.2641 8.1301 6.069 2.9132 4.666 2.9132 5.32 4.9215 6.069 1.4643 1.4643 7.2641 8.6671 7.2641 8.6671 0.56 -2.94 -2.94 0.56 3.06 -1.44 -0.94 -2.44 -1.44 0.06 -0.9053 -2.9747 1.56 -2.44 -1.4192 -2.4608 2.06 1.56 2.06 3.56 3.06 -1.13 -0.2854 -3.56 -3.5946 2.1426 1.4523 0.25 -1.1071 -2.7729 0.94 1.75 4.18 3.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 6 7 8 9 11 12 15 17 18 19 20 8 14 17 20 7 8 11 9 12 14 15 16 16 18 19 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C07B30000000000000000000000000000000000000003C408000000000000081C000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864D80860F2C09591942008609600C8C9871C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-(2-pyridinylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanylidene-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-keto-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13N3O2/c20-15-9-13(12-6-1-2-7-14(12)19-15)16(21)18-10-11-5-3-4-8-17-11/h1-9H,10H2,(H,18,21)(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MOLSYKOPOFPDNJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.100776666 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.100776666 21 0 0 0 0 0 0 0 1 -1