2236 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 8 8 8 8 8 8 8 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 6 -1 8 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 19 19 20 21 21 22 22 23 25 25 25 12 21 16 21 20 25 24 36 24 8 8 14 10 11 12 14 15 13 19 16 17 20 17 18 24 18 26 27 22 28 23 29 30 23 31 32 33 34 35 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 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 2.5836 2.5836 6.1541 4.9611 6.5887 7.5115 7.7925 7.1586 4.3958 5.2619 4.3798 3.5298 5.2778 6.1719 5.2619 3.5298 6.1799 4.3958 3.4279 5.2862 2 3.4111 4.3466 5.6039 6.158 6.718 4.3958 2.897 1.5391 1.5391 2.8707 4.3442 5.538 6.1604 6.778 5.1732 0.3765 1.986 -2.9696 3.387 2.7946 -0.9235 0.7856 0.0122 0.1813 0.6813 -0.8602 0.6813 -1.388 0.1744 1.6813 1.6813 -0.8672 2.1813 -1.3809 -2.473 1.1813 -2.4657 -3.0155 2.621 -3.9696 -1.1751 2.8013 -1.0606 1.596 0.7665 -2.7695 -3.6354 -3.972 -4.5896 -3.9672 3.9696 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 19 20 22 10 11 12 14 15 13 19 16 17 20 17 18 18 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38000000000000000000000000000001200000003060C0000000000048C15400001E00040800000C0C81980332CEC0104600890224D24B0082080024220028880106ECCA1D263284B59BA0712264C0110EF987FEFCFDCEE8000340001A4000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitro-5-naphtho[2,1-g][1,3]benzodioxolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BBFQZRXNYIEMAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.05355169 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H11NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.05355169 25 0 0 0 0 0 0 0 1 -1