312589 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 17 8 8 8 7 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 20 21 21 22 17 10 11 14 18 7 8 9 12 13 35 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 17 15 16 19 18 20 18 21 36 22 37 22 38 39 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 6.3301 2 8.0622 8.0622 3.732 6.3301 3.732 2.866 4.5981 2.866 2 5.4641 7.1962 8.0622 8.9282 8.9282 7.1962 8.0622 9.8222 9.8222 10.7282 10.7282 4.3426 3.9441 2.4675 3.2646 4.1996 4.9966 3.2646 2.4675 1.3894 1.788 5.8626 5.0656 6.3301 9.815 9.815 11.2639 11.2639 1 0.5 -2 2 -0.5 -1 0.5 -1 -1 1 -0.5 -0.5 -0.5 -1 -0.5 0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 0.3923 1.0826 -1.475 -1.475 -1.475 -1.475 1.475 1.475 -0.3923 -1.0826 -0.0251 -0.0251 -1.62 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 15 15 16 19 20 21 16 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 486 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C4080000000000000810000001E02100000000C0EE19806300083C004008802A45240000200002400000888818802C84A60328195319721002090009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(2-morpholinoethylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-[2-(4-morpholinyl)ethylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(2-morpholin-4-ylethylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(2-morpholin-4-ylethylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-3-(2-morpholin-4-ylethylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-3-(2-morpholinoethylamino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17ClN2O3/c17-13-14(18-5-6-19-7-9-22-10-8-19)16(21)12-4-2-1-3-11(12)15(13)20/h1-4,18H,5-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDPKMKPXVKPVIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.0927701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.0927701 22 0 0 0 0 0 0 0 1 -1