66900091 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 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 22 23 23 24 24 24 25 25 11 15 16 24 16 22 8 8 10 22 29 19 10 12 16 13 12 14 26 14 27 28 17 18 20 30 21 31 20 21 32 33 23 25 34 35 36 37 38 39 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 2 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 5.4641 2.866 3.732 7.1962 8.9282 9.7942 5.4641 8.9282 4.5981 5.4641 5.4641 4.5981 6.3301 6.3301 6.3301 3.732 7.1962 6.3301 8.0622 8.0622 7.1962 6.3301 6.3301 2 7.1962 4.0611 6.8671 6.8671 4.9272 7.1962 5.7932 8.5991 7.1962 5.7932 2.31 1.4631 1.69 7.7331 7.1962 -1.5 1 2.5 2.5 -4.5 -3 2.5 -3.5 1 1.5 -0.5 0 1 0 -2 1.5 -1.5 -3 -3 -2 -3.5 3 4 1.5 4.5 -0.31 1.31 -0.31 2.81 -0.88 -3.31 -1.69 -4.12 4.31 2.0369 1.81 0.9631 4.19 5.12 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 12 13 12 14 14 17 18 20 21 20 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-nitrophenoxy)-2-(1-oxoprop-2-enylamino)benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acrylamido-5-(4-nitrophenoxy)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N2O6/c1-3-16(20)18-15-9-8-13(10-14(15)17(21)24-2)25-12-6-4-11(5-7-12)19(22)23/h3-10H,1H2,2H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTQWVKAYDXQUMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.08518617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.08518617 25 0 0 0 0 0 0 0 1 -1