4477 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 8 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 18 19 19 20 21 12 20 14 29 11 8 8 9 11 22 15 12 13 11 14 16 17 18 23 19 17 18 20 24 25 26 21 27 21 28 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 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 2 2.866 6.3301 5.4641 4.5981 2.866 3.732 3.732 3.732 4.5981 4.5981 2.866 4.5981 5.4641 3.732 3.732 2.866 4.5981 5.4641 3.732 4.5981 3.1951 5.135 3.1951 2.3291 5.135 6.001 4.5981 6.8671 -0.5 4 2 0.5 -4 -4 0.5 -3.5 -0.5 2 1 -1 -1 2.5 -2.5 2.5 -2 -2 3.5 3.5 4 0.81 -0.69 2.19 -2.31 -2.31 3.81 4.62 2.31 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 14 15 15 16 19 20 12 13 14 16 17 18 19 17 18 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800060000000000000000000000000000000000306000000000000000014000001E02140800000C0E81982030C682D04200890225525300820000252700288801066ECA082636C39793C4714866F411C8D98798C8208E00208020020800100041004004100020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-<I>N</I>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-N-(2-chloranyl-4-nitro-phenyl)-2-oxidanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJMUSRYZPJIFPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.9861121 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H8Cl2N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.9861121 21 0 0 0 0 0 0 0 1 -1