5148266 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 17 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 21 22 23 23 23 18 9 22 9 10 26 8 18 7 8 11 9 12 13 15 16 17 24 18 25 21 27 19 20 22 19 28 20 29 21 30 31 32 33 23 34 35 36 1 2 2 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 6.3981 3.8 4.666 5.5321 4.666 3.8 4.666 3.8 4.666 5.5321 2.9061 5.5321 2.9061 5.5321 4.666 6.3981 2 5.5321 4.666 6.3981 2 5.5321 6.3981 2.9132 6.069 6.069 2.9132 4.1291 6.935 1.4643 4.1291 6.935 1.4643 6.7081 6.935 6.0881 -3.9827 -0.4827 4.0173 -0.4827 -3.9827 -2.4827 -1.9827 -3.4827 -0.9827 0.5173 -1.948 -2.4827 -4.0173 2.5173 1.0173 1.0173 -2.4618 -3.4827 2.0173 2.0173 -3.5035 3.5173 4.0173 -1.328 -2.1727 -0.7927 -4.6373 0.7073 0.7073 -2.1498 2.3273 2.3273 -3.8156 3.4804 4.3273 4.5543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 7 8 10 10 11 12 13 14 14 15 16 17 8 18 7 8 11 12 13 15 16 17 18 21 19 20 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C0E819E2032C0F2C81000A803A57254008280202507200898213066D80820F2C19791842108609400C8C9871C89C09E88000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-chloro-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-chloro-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-acetylphenyl)-2-chloroquinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-chloroquinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N-(4-ethanoylphenyl)quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-chloro-cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13ClN2O2/c1-11(22)12-6-8-13(9-7-12)20-18(23)15-10-17(19)21-16-5-3-2-4-14(15)16/h2-10H,1H3,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDSGYYPVCFUWSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0665554 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0665554 23 0 0 0 0 0 0 0 1 -1