12625195 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 18 18 18 19 19 20 20 21 6 13 12 16 7 10 30 11 38 39 7 8 9 22 23 24 25 26 27 28 29 11 12 16 14 18 31 32 15 17 16 19 20 33 35 36 37 21 34 21 40 41 1 1 2 2 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 2 1 2 1 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 41 3.732 8.0622 8.0622 6.3301 6.3301 4.5981 5.4641 4.0981 5.0981 7.1962 7.1962 8.0622 2.866 8.9282 8.9282 8.0622 9.8222 2 9.8222 10.7282 10.7282 5.8626 5.0656 4.635 3.7881 3.5611 4.5611 5.4081 5.635 6.3301 3.2646 2.4675 9.815 9.815 1.69 1.4631 2.31 6.3301 5.7932 11.2639 11.2639 -1.5 -2 2 -1 1 -1 -0.5 -0.134 -1.866 -0.5 0.5 -1 -1 -0.5 0.5 1 -1.0347 -1.5 1.0347 -0.5208 0.5208 -0.0251 -0.0251 0.176 0.403 -0.444 -2.176 -2.403 -1.556 -1.62 -0.5251 -0.5251 -1.6546 1.6546 -0.9631 -1.81 -2.0369 1.62 0.69 -0.8329 0.8329 8 8 8 8 8 8 14 14 15 17 19 20 15 17 19 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C4CE19806320082C004008802A45240000200002400000888818800C80A20328095318721002080009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[(2-ethoxy-2-methyl-propyl)amino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[(2-ethoxy-2-methylpropyl)amino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[(2-ethoxy-2-methylpropyl)amino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[(2-ethoxy-2-methylpropyl)amino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-[(2-ethoxy-2-methyl-propyl)amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[(2-ethoxy-2-methyl-propyl)amino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20N2O3/c1-4-21-16(2,3)9-18-13-12(17)14(19)10-7-5-6-8-11(10)15(13)20/h5-8,18H,4,9,17H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXZVCALCUIFZQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(C)(C)CNC1=C(C(=O)C2=CC=CC=C2C1=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(C)(C)CNC1=C(C(=O)C2=CC=CC=C2C1=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.14739250 21 0 0 0 0 0 0 0 1 -1