53262986 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 8 8 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 9 16 12 5 6 7 7 8 9 22 23 8 10 12 11 24 25 13 26 14 27 15 14 28 29 30 31 32 17 18 19 33 20 34 21 35 21 36 37 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 4.6318 6.7619 4.6783 4.6783 4.9889 3.732 5.2619 3.732 4.3211 2.866 2.866 6.2619 2 2 6.7619 3.9639 2.9854 4.2746 2.3176 3.6067 2.6282 5.5359 5.3715 3.7742 3.9385 2.866 2.866 1.4631 1.4631 6.2249 7.0719 7.2988 2.7928 4.8812 1.7109 3.7993 2.2142 1.0055 -1.5786 -1.6399 -3.2493 -0.6893 -1.9446 -2.4446 -2.9446 0.055 -1.4446 -3.4446 -2.4446 -1.9446 -2.9446 -3.3106 1.7498 1.5436 2.7003 2.2879 3.4446 3.2384 -0.9814 -0.2014 0.347 -0.433 -0.8246 -4.0646 -1.6346 -3.2546 -3.6206 -3.8476 -3.0006 0.9542 2.8282 2.16 4.0339 3.6998 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 8 10 11 13 16 16 17 18 19 20 6 7 7 8 8 10 11 13 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000016000000030600000000000005801F400001E0000000000080CE1970633D6B70C1400A801A672640082882D2332A009D820BE7C988E6EA2C4B9BB973828ECC013D8E8279040000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)-2-benzimidazolyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O2/c1-13(20)17-18-15-9-5-6-10-16(15)19(17)11-12-21-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UNWRZORUHOYXMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 21 0 0 0 0 0 0 0 1 -1