20536755 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 15 16 17 18 13 14 7 9 10 8 11 12 8 13 14 15 25 26 16 27 28 17 29 30 18 31 32 19 20 33 34 35 36 37 38 39 40 20 21 22 23 41 24 42 24 43 44 1 1 1 1 2 2 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 2 2 5.4641 5.4641 3.732 3.732 4.5981 4.5981 3.732 2.866 2.866 3.732 5.4641 5.4641 2.866 2 2 2.866 6.3301 6.3301 7.2241 7.2241 8.1301 8.1301 3.9441 4.3426 3.2646 2.4675 2.4675 3.2646 4.3426 3.9441 2.4675 3.2646 1.788 1.3894 1.3894 1.788 3.2646 2.4675 7.2169 7.2169 8.6659 8.6659 -2 2 -2 2 -1 1 -0.5 0.5 -2 -0.5 0.5 2 -1 1 -2.5 -1 1 2.5 -0.5 0.5 -1.0347 1.0347 -0.5208 0.5208 -2.5826 -1.8923 -0.0251 -0.0251 0.0251 0.0251 1.8923 2.5826 -2.975 -2.975 -0.4174 -1.1077 1.1077 0.4174 2.975 2.975 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B38000000000000000000000000000000000000003C5881000000000000810000001E00000000000C0CE198063000830004008802A45240000200002400000888018800C80A20328095318721002080009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimorpholinonaphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-morpholinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimorpholin-4-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimorpholin-4-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimorpholin-4-ylnaphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimorpholino-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N2O4/c21-17-13-3-1-2-4-14(13)18(22)16(20-7-11-24-12-8-20)15(17)19-5-9-23-10-6-19/h1-4H,5-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ASHFRPVOOGMCOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.14230712 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.14230712 24 0 0 0 0 0 0 0 1 -1