707837 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 17 8 8 8 7 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 3 -1 8 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 16 8 8 10 12 29 10 13 11 16 30 22 10 11 25 26 27 28 13 14 15 18 31 19 32 17 20 21 19 33 34 22 35 23 36 24 24 37 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 33 34 35 36 37 12.2619 7.7619 10.7619 12.2619 4.6783 4.6783 7.7619 11.2619 6.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 8.2619 9.2619 2 2 9.7619 9.7619 10.7619 10.7619 11.2619 6.8445 6.1542 6.1793 6.8695 4.8709 8.0719 2.866 2.866 1.4631 1.4631 9.4519 9.4519 11.0719 -0.264 -1.13 -2.8621 -1.9961 2.2728 0.6633 0.602 -1.9961 1.468 1.468 0.602 1.968 0.968 2.468 0.468 -0.264 -0.264 1.968 0.968 -1.13 0.602 -1.13 0.602 -0.264 1.6801 2.0786 0.39 -0.0086 2.8621 1.1389 3.088 -0.152 2.278 0.658 -1.667 1.1389 1.1389 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 13 14 15 17 17 18 20 21 22 23 10 12 10 13 13 14 15 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB00004000000000000000000000000016000000030600000000000005801F400001E02140000000C0AC19F2431D0B6D9D000A9032772770082802DA517A02999A13876DA8868B2C1DF91942108689602C8C9A71C88008E04000040000000300800008000000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloranyl-3-nitro-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GYWDNVCGQOXZBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.0676180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13ClN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.0676180 24 0 0 0 0 0 0 0 1 4