60592421 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 35 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 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 17 12 7 8 23 6 12 27 7 9 7 10 22 9 11 13 24 25 26 15 28 14 16 29 17 18 16 30 31 19 20 32 21 33 21 34 35 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 6 4 7 10 22 3 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 6.7619 8.2619 4.6783 6.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 2.866 7.7619 2.866 8.2619 2 2 7.7619 9.2619 8.2619 9.7619 9.2619 6.8819 4.8709 7.2988 7.0719 6.2249 6.4519 2.866 2.866 1.4631 1.4631 9.5719 7.9519 10.3819 9.5719 -1.563 1.035 1.8398 0.169 0.2303 1.035 1.035 1.535 0.535 1.901 2.035 0.169 0.035 -0.697 1.535 0.535 -1.563 -0.697 -2.4291 -1.563 -2.4291 1.035 2.4291 1.591 2.438 2.211 -0.3679 2.655 -0.585 1.845 0.225 -0.1601 -2.966 -1.563 -2.966 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 8 8 9 11 13 14 14 15 17 18 19 20 7 8 7 9 10 9 11 13 15 16 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B200000100000000000000000000000016000000030600000000000005801F400001E0050000001AC28C19F0433D0B6C99000A8032772740082802DA512A40999A13874F88868B2C09D91942108689602C8CBB71888008E00000000000080200000000000010040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromo-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)ethyl]-2-bromobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromo-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14BrN3O/c1-10(15-19-13-8-4-5-9-14(13)20-15)18-16(21)11-6-2-3-7-12(11)17/h2-10H,1H3,(H,18,21)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHSBGNVOFYCSNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.03202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14BrN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC=CC=C3Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.03202 21 1 0 1 0 0 0 0 1 -1