21238383 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 18 19 19 20 13 16 5 7 8 6 9 29 6 21 22 23 24 10 25 26 11 27 28 13 15 30 31 32 33 34 35 13 14 17 16 18 16 36 19 37 20 38 20 39 40 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 40 8.0622 8.0622 3.732 6.3301 4.5981 5.4641 2.866 3.732 7.1962 2 2.866 8.9282 8.0622 8.9282 7.1962 8.0622 9.8222 9.8222 10.7282 10.7282 4.1996 4.9966 5.8626 5.0656 2.4675 3.2646 4.3426 3.9441 6.3301 2.31 1.4631 1.69 3.176 2.3291 2.556 6.6592 9.815 9.815 11.2639 11.2639 -2 2 -0.5 -1 -1 -0.5 -1 0.5 -0.5 -0.5 1 -0.5 -1 0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -1.475 -1.475 0.3923 1.0826 -1.62 0.0369 -0.19 -1.0369 1.5369 1.31 0.4631 0.81 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 12 12 14 17 18 19 14 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002402000888818800C80860328095319421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(diethylamino)ethylamino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20N2O2/c1-3-18(4-2)10-9-17-14-11-15(19)12-7-5-6-8-13(12)16(14)20/h5-8,11,17H,3-4,9-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MCHVPNNTXCSWTQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC1=CC(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC1=CC(=O)C2=CC=CC=C2C1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.152477885 20 0 0 0 0 0 0 0 1 -1