51361203 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 35 8 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 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 7 30 14 8 10 26 8 11 9 14 27 8 9 23 24 25 11 12 13 15 28 16 29 17 16 31 32 18 19 20 33 21 34 22 35 22 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 7 2 8 9 23 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 36 12.2619 6.7619 7.7619 4.6783 4.6783 7.7619 6.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 8.2619 2 2 9.2619 9.7619 9.7619 10.7619 10.7619 11.2619 6.8819 6.1793 6.8695 4.8709 8.0719 2.866 2.866 7.3819 1.4631 1.4631 9.4519 9.4519 11.0719 11.0719 -1.13 1.468 -1.9961 1.4067 -0.2027 -0.264 0.602 0.602 -0.264 1.102 0.102 1.602 -0.398 -1.13 1.102 0.102 -1.13 -0.264 -1.9961 -0.264 -1.9961 -1.13 0.602 -0.4761 -0.8746 1.9961 0.2729 2.222 -1.018 1.468 1.412 -0.208 0.2729 -2.533 0.2729 -2.533 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 10 10 11 12 13 15 17 17 18 19 20 21 8 10 8 11 2 11 12 13 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300000100000000000000000000000016000000030600000000000005801F400001E0050080001AC1CE19F0631D0B6C99200A8032772740482802DA512A40999A13874F88A78B2C0DD91942108689602D8CBB71888008E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-4-bromanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)16(22)18-9-14(21)15-19-12-3-1-2-4-13(12)20-15/h1-8,14,21H,9H2,(H,18,22)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVHGWFMQJSOZSH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.02694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.02694 22 1 0 1 0 0 0 0 1 -1