9454704 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 8 8 8 8 8 8 8 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 6 -1 8 1 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 18 18 19 21 21 22 22 23 23 24 9 16 11 16 17 20 15 20 8 8 19 11 12 12 13 15 14 25 14 26 27 17 28 29 30 31 19 20 21 22 23 32 24 33 24 34 35 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 10.7404 10.7404 5.4641 7.1962 4.5981 2 3.732 2.866 9.7942 8.0622 9.7942 8.9282 8.0622 8.9282 7.1962 11.3241 6.3301 3.732 2.866 4.5981 3.732 2 2.866 2 8.9282 7.5252 8.9282 11.7849 11.7849 5.9316 6.7287 4.269 1.4631 2.866 1.4631 0.0547 -1.5547 0.25 1.25 -1.25 -1.75 -1.75 -1.25 -0.25 -0.25 -1.25 0.25 -1.25 -1.75 0.25 -0.75 -0.25 0.25 -0.25 -0.25 1.25 0.25 1.75 1.25 0.87 -1.56 -2.37 -1.1647 -0.3353 -0.7249 -0.7249 1.56 -0.06 2.37 1.56 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 13 18 18 19 21 22 23 11 12 12 13 14 14 19 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 503 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3800000000000000000000000000000120000000306000000000000048014000001E00040000000C0CA1980330CE801044008902A4D24B0282080024220028880146ECCA1D263A84B59FA231A266C0110EE9C79AECBCCE20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl] 2-nitrobenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nitrobenzoic acid [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-nitrobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-nitrobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 2-nitrobenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nitrobenzoic acid [2-(1,3-benzodioxol-5-yl)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11NO7/c18-13(10-5-6-14-15(7-10)24-9-23-14)8-22-16(19)11-3-1-2-4-12(11)17(20)21/h1-7H,8-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGXLYLLERAUJPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05355169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05355169 24 0 0 0 0 0 0 0 1 -1