56074533 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 38 39 40 41 42 8 8 8 8 8 8 8 7 7 6 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 1 6 -1 9 1 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 16 18 14 25 19 26 17 19 9 9 10 17 28 20 11 12 13 19 15 27 14 29 15 30 17 31 32 20 21 22 23 33 24 34 24 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 7.1962 5.4641 2.866 7.1962 3.732 9.7942 8.9282 5.4641 8.9282 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 6.3301 6.3301 7.1962 3.732 8.0622 6.3301 8.0622 6.3301 7.1962 6.3301 2 6.8671 4.9272 4.0611 6.8671 6.1181 5.7196 5.7932 8.5991 5.7932 7.1962 6.0201 6.8671 6.6401 2.31 1.4631 1.69 1.75 -4.25 -1.75 -0.25 -0.25 3.25 1.75 -0.25 2.75 -1.25 -1.75 -1.75 -2.75 -3.25 -2.75 1.25 0.25 2.75 -1.25 3.25 3.25 4.25 4.25 4.75 -4.75 -1.25 -1.44 0.06 -3.06 -3.06 1.8326 1.1423 2.94 4.56 4.56 5.37 -5.2869 -5.06 -4.2131 -0.7131 -0.94 -1.7869 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 18 18 20 21 22 23 11 12 13 15 14 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0CA1980232CE82D04400890225D25B02820800252200288801476CCA0E263AC4B59F8739A8E6D451D8E9C7FAC8308E00400100000210000080020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methoxy-2-[[2-(2-nitrophenoxy)-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-methoxy-2-[2-(2-nitrophenoxy)ethanoylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O7/c1-24-11-7-8-13(12(9-11)17(21)25-2)18-16(20)10-26-15-6-4-3-5-14(15)19(22)23/h3-9H,10H2,1-2H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWLPWAHRQNYIPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.09575085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)NC(=O)COC2=CC=CC=C2[N+](=O)[O-])C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)NC(=O)COC2=CC=CC=C2[N+](=O)[O-])C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.09575085 26 0 0 0 0 0 0 0 1 -1