69945619 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 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 8 8 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 21 21 35 36 20 7 8 10 9 10 21 33 34 9 13 11 12 17 22 15 23 16 24 18 25 15 16 20 26 27 19 28 19 29 30 21 31 32 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 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 5.6746 0 6.7878 6.213 6.213 8.7448 5.2667 6.5236 5.2667 6.7966 7.5021 5.8558 4.4007 7.1449 7.8128 6.1664 4.4007 3.5347 3.5347 7.4556 8.4341 7.4166 7.9162 5.2491 4.4007 8.4194 5.7524 4.4007 2.9977 2.9977 8.4547 9.0479 9.3514 8.3307 6.6746 1 0 4.9214 9.4683 4.9219 3.3124 9.8807 4.6172 5.8724 3.6172 4.1172 6.0786 6.6167 5.1172 7.7735 7.0292 7.5673 3.1172 4.6172 3.6172 8.724 8.9302 4.1172 5.6172 6.4889 5.7372 7.157 8.0287 2.4972 4.9272 3.3072 8.3105 8.8429 10.0086 10.3422 0 4.9214 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 8 9 11 12 13 14 14 17 18 7 10 9 10 9 13 11 12 17 15 16 18 15 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 325 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200006000000000000000000000000016000000030600000000000005801F400001E00100000000C0CC19E0435D0B74C1000A803A473640082802D3512A009D8A1B874D88868F2C09D91942108688002C8C9A71889809E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-[4-(1-benzimidazolyl)phenyl]ethanone;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13N3O.2ClH/c16-9-15(19)11-5-7-12(8-6-11)18-10-17-13-3-1-2-4-14(13)18;;/h1-8,10H,9,16H2;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLQNHKQCCCTSBF-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.0592175 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H15Cl2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)C(=O)CN.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)C(=O)CN.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.0592175 21 0 0 0 0 0 0 0 3 -1