53299581 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 17 8 7 7 7 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 7 8 8 8 9 9 9 10 11 12 12 15 15 16 16 17 18 18 19 19 20 21 21 22 22 17 23 13 9 13 27 11 14 14 35 36 10 13 14 10 11 15 12 24 25 26 16 17 18 19 28 20 29 21 22 30 20 31 32 23 33 23 34 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 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 5.5321 7.2641 7.2641 6.3981 4.666 6.3981 5.5321 3.8 7.2641 4.666 3.8 7.2641 6.3981 5.5321 2.9061 2.9061 6.3981 8.1301 2 2 6.3981 8.1301 7.2641 7.4762 7.8747 4.666 5.8612 2.9132 2.9132 8.6671 1.4643 1.4643 5.8612 8.6671 6.3981 6.935 1.06 4.06 -1.94 -0.44 -3.44 -3.44 -1.94 -1.94 0.06 -1.44 -2.94 1.06 -1.44 -2.94 -1.4053 -3.4747 1.56 1.56 -1.9192 -2.9608 2.56 2.56 3.06 -0.5226 0.1677 -0.82 -0.13 -0.7854 -4.0946 1.25 -1.6071 -3.2729 2.87 2.87 -4.06 -3.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 8 11 12 12 15 16 17 18 19 21 22 11 14 10 14 10 11 15 16 17 18 19 20 21 22 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 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 00000371C07B20000600000000000000000000000000000000003C6080000000000000B1F400001E02100000000C0AC19E2431F0F2C81000A803277274008280292507200898A13866D88820FAC1D791842188608602C8C9E71889C09E04000000008300000800000001060000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2,4-dichlorophenyl)methyl]-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-<I>N</I>-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-(2,4-dichlorobenzyl)quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H13Cl2N3O/c18-12-6-5-11(14(19)8-12)9-21-17(23)13-7-10-3-1-2-4-15(10)22-16(13)20/h1-8H,9H2,(H2,20,22)(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LLCFXDKVMACDOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.0435674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H13Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.0435674 23 0 0 0 0 0 0 0 1 -1