845559 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 17 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 15 8 14 5 6 9 7 9 8 20 21 7 10 11 22 23 24 12 25 13 26 13 27 28 15 16 17 18 29 19 30 19 31 32 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 7.6138 6.2781 4.6783 4.6783 4.9889 3.732 3.732 5.9674 5.2619 2.866 2.866 2 2 7.2566 7.9244 7.5673 8.903 8.5458 9.2136 4.9684 4.3751 5.988 6.5812 5.8819 2.866 2.866 1.4631 1.4631 7.1532 9.317 8.7384 9.8203 -0.2141 1.2745 -0.8327 -2.4422 0.1178 -1.1375 -2.1375 0.324 -1.6375 -0.6375 -2.6375 -1.1375 -2.1375 1.4807 0.7364 2.4313 0.9427 2.6375 1.8932 0.7374 0.2051 -0.2957 0.2366 -1.6375 -0.0175 -3.2575 -0.8275 -2.4475 2.8927 0.4812 3.2268 2.021 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 10 11 12 14 14 15 16 17 18 6 9 7 9 7 10 11 12 13 13 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 289 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200004000000000000000000000000016000000030600000000000005801F400001E0200000000080EE1962635D6B70C1400A0012463640082882D3137E009D8203E7F988E6EA3C5BB9B973828ECC013D8E8279040000000000000000008200000000000001040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chlorophenoxy)ethyl]benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chlorophenoxy)ethyl]benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chlorophenoxy)ethyl]benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chlorophenoxy)ethyl]benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chloranylphenoxy)ethyl]benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-chlorophenoxy)ethyl]benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13ClN2O/c16-12-5-1-4-8-15(12)19-10-9-18-11-17-13-6-2-3-7-14(13)18/h1-8,11H,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZVOXLAMBONAQPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0716407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=CN2CCOC3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=CN2CCOC3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0716407 19 0 0 0 0 0 0 0 1 -1