66881350 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 8 8 8 8 8 8 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 1 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 11 15 16 24 16 22 8 8 9 22 28 19 10 13 12 16 12 14 25 14 26 27 17 18 20 29 21 30 20 21 31 32 23 33 34 35 36 37 38 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 5.4641 2.866 3.732 7.1962 8.9282 9.7942 5.4641 8.9282 5.4641 4.5981 5.4641 4.5981 6.3301 6.3301 6.3301 3.732 6.3301 7.1962 8.0622 7.1962 8.0622 6.3301 6.3301 2 4.0611 6.8671 6.8671 4.9272 5.7932 7.1962 7.1962 8.5991 6.9501 6.3301 5.7101 2.31 1.4631 1.69 -1.25 1.25 2.75 2.75 -4.25 -2.75 2.75 -3.25 1.75 1.25 -0.25 0.25 1.25 0.25 -1.75 1.75 -2.75 -1.25 -2.75 -3.25 -1.75 3.25 4.25 1.75 -0.06 1.56 -0.06 3.06 -3.06 -0.63 -3.87 -1.44 4.25 4.87 4.25 2.2869 2.06 1.2131 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 13 15 15 17 18 19 19 10 13 12 12 14 14 17 18 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 470 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-acetamido-5-(4-nitrophenoxy)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamido-5-(4-nitrophenoxy)benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-acetamido-5-(4-nitrophenoxy)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-acetamido-5-(4-nitrophenoxy)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-acetamido-5-(4-nitrophenoxy)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamido-5-(4-nitrophenoxy)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O6/c1-10(19)17-15-8-7-13(9-14(15)16(20)23-2)24-12-5-3-11(4-6-12)18(21)22/h3-9H,1-2H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOAFAWNMYKTTKC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.08518617 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.08518617 24 0 0 0 0 0 0 0 1 -1