66881862 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 43 44 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 20 21 21 22 25 26 26 26 27 27 27 28 28 28 13 15 23 27 24 28 23 24 25 10 10 11 25 35 20 12 16 14 23 14 17 29 19 21 17 30 31 19 20 24 32 22 22 33 34 26 36 37 38 39 40 41 42 43 44 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 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 39 40 41 42 43 44 5.4641 2.866 6.3301 3.732 8.0622 7.1962 9.7942 8.9282 5.4641 8.9282 5.4641 4.5981 5.4641 4.5981 6.3301 6.3301 6.3301 7.1962 6.3301 8.0622 7.1962 8.0622 3.732 7.1962 6.3301 6.3301 2 6.3301 4.0611 6.8671 6.8671 5.7932 7.1962 8.5991 4.9272 6.9501 6.3301 5.7101 2.31 1.4631 1.69 5.7101 6.3301 6.9501 -0.5 2 -4 3.5 -4 3.5 -2 -3.5 3.5 -2.5 2.5 2 0.5 1 -1 2 1 -2.5 -2 -2 -0.5 -1 2.5 -3.5 4 5 2.5 -5 0.69 2.31 0.69 -2.31 0.12 -0.69 3.81 5 5.62 5 3.0369 2.81 1.9631 -5 -5.62 -5 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 13 15 15 16 18 18 20 21 12 16 14 14 17 19 21 17 19 20 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-(3-carbomethoxy-4-nitro-phenoxy)benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N2O8/c1-10(21)19-15-6-4-11(8-13(15)17(22)26-2)28-12-5-7-16(20(24)25)14(9-12)18(23)27-3/h4-9H,1-3H3,(H,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PZJGXJXBQHHUQQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.09066547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.09066547 28 0 0 0 0 0 0 0 1 -1