3033985 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 17 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 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 22 23 19 12 7 7 11 12 25 9 10 17 10 11 14 12 16 24 13 15 19 20 17 26 18 27 28 29 30 18 31 21 22 32 23 33 23 34 35 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 9 6 16 12 24 2 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 6.32 2.8104 8.7227 7.8509 4.4088 3.4339 7.8547 5.1906 3 4.4088 5.1906 3.4339 4.6313 6.0846 6.0846 2 6.9906 6.9906 5.5869 3.8983 5.8094 4.1208 5.0764 2.6701 4.5468 6.0774 6.0774 2 1.38 2 7.5264 3.3058 6.4019 3.6663 5.2143 0.5528 -2.843 -0.6327 0.864 -2.2836 -0.2592 -0.136 -0.6602 -1.1602 -0.0367 -1.6602 -2.0611 0.9383 -0.1255 -2.1948 -1.1602 -0.6393 -1.681 1.233 1.6184 2.2079 2.5934 2.8881 -0.6352 -2.8881 0.4945 -2.8148 -0.5402 -1.1602 -1.7802 -1.993 1.4357 2.3907 3.0151 3.4926 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 9 11 13 13 14 15 17 19 20 21 22 11 14 16 15 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 519 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 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 00000371C07B3000040000000000000000000000000000000000306000000400000000014000001E02140000000C2AC1982432C082D04000A90325725700820000210700288801A0669A0860A2C19391942008609400C8C8071080C00E00008040000300000001008000060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LMUVYJCAFWGNSY-VIFPVBQESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0567189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0567189 23 1 1 0 0 0 0 0 1 -1