21740 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 19 8 8 8 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 3 -1 5 -1 9 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 12 13 13 13 14 14 15 15 17 17 18 19 20 20 21 21 23 23 24 24 25 16 22 22 9 9 12 16 28 11 13 18 11 12 15 14 17 16 22 26 20 21 18 27 19 29 19 30 23 31 24 32 25 33 25 34 35 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 13 8 16 22 26 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 2 4.3104 3 3 10.2227 9.3509 5.9088 4.9339 9.3547 6.6906 5.9088 6.6906 4.5 6.1313 7.5846 4.9339 7.5846 8.4906 8.4906 5.3983 7.0869 3.5 5.6208 7.3094 6.5764 4.1701 7.5774 6.0468 7.5774 9.0264 4.8058 7.5414 5.1663 7.9019 6.7143 -0.2941 -2.843 -0.2941 -2.0262 -0.6327 0.864 -2.2836 -0.2592 -0.136 -0.6602 -0.0367 -1.6602 -1.1602 0.9383 -0.1255 -2.0611 -2.1948 -0.6393 -1.681 1.6184 1.233 -1.1602 2.5934 2.2079 2.8881 -0.6352 0.4945 -2.8881 -2.8148 -1.993 1.4357 0.8113 3.0151 2.3907 3.4926 8 8 8 3 8 8 8 8 8 8 8 8 8 10 10 12 13 14 14 15 17 18 20 21 23 24 12 15 17 22 20 21 18 19 19 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800004000000000000000000000000000000000306000000400000000014000001E00140000000C28C1980430C882D04000A90325F25F00820000210200288801A0649A0A60AEC8919194200862B400C8C8071080C00E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-nitro-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;2-keto-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11N3O5.K/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15;/h1-8,14H,(H,17,20)(H,21,22);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRJCOMWQVVMARP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.02575191 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10KN3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.02575191 25 1 0 1 0 0 0 0 2 -1