44416604 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 44 45 46 47 48 49 50 51 52 53 17 8 8 7 7 7 7 6 6 6 6 6 6 6 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 25 21 23 8 10 35 9 10 13 21 43 18 23 44 9 12 14 11 16 17 13 36 15 15 37 38 19 39 20 40 19 20 41 42 22 25 26 24 27 28 29 30 45 32 46 33 47 31 48 31 49 50 34 51 34 52 53 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.5981 4.5981 13.592 9.0084 9.0084 5.4641 13.592 8.0622 8.0622 9.592 10.592 7.1962 6.3301 7.1962 6.3301 11.092 11.092 12.592 12.092 12.092 4.5981 3.732 14.092 15.092 3.732 2.866 15.592 15.592 2.866 2 2 16.592 16.592 17.092 9.201 7.1962 7.1962 5.7932 10.782 10.782 12.402 12.402 5.4641 13.902 2.866 15.282 15.282 2.866 1.4631 1.4631 16.902 16.902 17.712 2.116 -0.884 -2.116 0.4208 -1.1887 0.616 -0.384 0.116 -0.884 -0.384 -0.384 0.616 0.116 -1.384 -0.884 0.4821 -1.25 -0.384 0.4821 -1.25 0.116 0.616 -1.25 -1.25 1.616 0.116 -2.116 -0.384 2.116 0.616 1.616 -2.116 -0.384 -1.25 1.0101 1.236 -2.004 -1.194 1.019 -1.7869 1.019 -1.7869 1.236 0.153 -0.504 -2.653 0.153 2.736 0.306 1.926 -2.653 0.153 -1.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 9 11 11 12 13 14 16 17 18 18 22 22 24 24 25 26 27 28 29 30 32 33 8 10 9 10 9 12 14 16 17 13 15 15 19 20 19 20 25 26 27 28 29 30 32 33 31 31 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003060C180000000005801F400001E02100000000C0A819F2031D0B6C99000A8032772740082802DA517A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008020040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chloro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chlorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(4-benzamidophenyl)-3<I>H</I>-benzimidazol-5-yl]-2-chlorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chlorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chloranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chloro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H19ClN4O2/c28-22-9-5-4-8-21(22)27(34)30-20-14-15-23-24(16-20)32-25(31-23)17-10-12-19(13-11-17)29-26(33)18-6-2-1-3-7-18/h1-16H,(H,29,33)(H,30,34)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXYBOTTVAAHCJT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.1196536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H19ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.1196536 34 0 0 0 0 0 0 0 1 -1