6034 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 8 8 8 8 7 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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 14 14 14 15 16 16 16 17 17 17 6 12 13 17 13 15 8 15 23 7 9 10 13 9 11 18 11 19 20 14 21 22 24 25 26 16 27 28 29 30 31 32 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 3.732 6.3301 4.5981 7.1962 5.4641 4.5981 5.4641 5.4641 4.5981 6.3301 6.3301 2.866 5.4641 2 6.3301 6.3301 6.3301 4.0611 6.8671 6.8671 2.4675 3.2646 4.9272 2.31 1.4631 1.69 5.7101 6.3301 6.9501 6.9501 6.3301 5.7101 1 2.5 2.5 -2 -2 0.5 1 -1 -0.5 0.5 -0.5 0.5 2 1 -2.5 -3.5 3.5 -0.81 0.81 -0.81 0.0251 0.0251 -2.31 1.5369 1.31 0.4631 -3.5 -4.12 -3.5 3.5 4.12 3.5 8 8 8 8 8 8 6 6 7 8 8 10 7 9 10 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100000000C0CA1980232CE82C00400880225D25800820800252200088801066CC80C2736C4B59B863968E7F419C8E98798D9239E08000002000800001000000400100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-acetamido-2-ethoxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamido-2-ethoxybenzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-acetamido-2-ethoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-acetamido-2-ethoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-acetamido-2-ethoxy-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamido-2-ethoxy-benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOVWOKSKFSBNGD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.10010796 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.10010796 17 0 0 0 0 0 0 0 1 -1