12266767 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 45 46 47 8 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 14 15 18 19 16 17 7 10 11 9 12 13 8 26 27 9 16 17 14 28 29 15 30 31 18 32 33 19 34 35 36 37 38 39 20 21 40 41 42 43 21 22 23 24 44 25 45 25 46 47 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 3.732 2 5.4641 5.4641 3.732 3.732 3.732 4.5981 4.5981 2.866 4.5981 3.732 2.866 2.866 4.5981 5.4641 5.4641 2.866 2 6.3301 6.3301 7.2241 7.2241 8.1301 8.1301 3.1215 3.52 2.2554 2.654 4.8101 5.2087 3.9441 4.3426 3.2646 2.4675 2.654 2.2554 5.2087 4.8101 2.4675 3.2646 1.788 1.3894 7.2169 7.2169 8.6659 8.6659 3.25 -2.75 1.25 -2.75 1.25 -1.75 0.25 -0.25 -1.25 1.75 1.75 -2.75 -1.25 2.75 2.75 0.25 -1.75 -3.25 -1.75 -0.25 -1.25 0.2847 -1.7847 -0.2292 -1.2708 0.3577 -0.3326 1.8577 1.1674 1.1674 1.8577 -3.3326 -2.6423 -0.7751 -0.7751 3.3326 2.6423 2.6423 3.3326 -3.725 -3.725 -1.1674 -1.8577 0.9046 -2.4046 0.0829 -1.5829 8 8 8 8 8 8 20 20 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003C5881000000000000810000001E00000000000C0CE198063000830004008802A45240008200002400000888018800C80A203A8095318721002080009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-morpholino-3-(morpholinomethyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-morpholinyl)-3-(4-morpholinylmethyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-morpholino-3-(morpholinomethyl)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O4/c22-18-14-3-1-2-4-15(14)19(23)17(21-7-11-25-12-8-21)16(18)13-20-5-9-24-10-6-20/h1-4H,5-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HUBAWUSIYVTXHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15795719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15795719 25 0 0 0 0 0 0 0 1 -1