70685923 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 7 7 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 11 12 5 7 27 10 20 21 6 11 12 13 10 25 26 9 11 14 12 15 28 29 16 17 18 30 19 31 22 32 23 33 19 34 35 36 37 38 39 40 41 24 42 24 43 44 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 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 5.4641 5.4641 3.732 2.866 4.5981 4.5981 3.732 6.3301 6.3301 2.866 5.4641 5.4641 3.732 7.2241 7.2241 2.866 3.732 8.1301 8.1301 2 3.732 2 2.866 2 4.3426 3.9441 3.1951 2.2554 2.654 7.2169 7.2169 2.866 4.269 8.6659 8.6659 2.31 1.4631 1.69 4.042 4.269 3.422 1.4631 2.866 1.4631 1.25 -2.75 0.25 2.75 -0.25 -1.25 1.25 -0.25 -1.25 1.75 0.25 -1.75 -1.75 0.2847 -1.7847 -1.25 -2.75 -0.2292 -1.2708 3.25 3.25 -1.75 -3.25 -2.75 1.1423 1.8326 -0.06 1.8577 1.1674 0.9046 -2.4046 -0.63 -3.06 0.0829 -1.5829 3.7869 3.56 2.7131 2.7131 3.56 3.7869 -1.44 -3.87 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 13 13 14 15 16 17 18 22 23 9 14 15 16 17 18 19 22 23 19 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 518 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0CC19804320083C000008802A45240000200002400000888818800C80860328095319421002090008889C71989C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenyl-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenylnaphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenyl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-3-phenyl-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H20N2O2/c1-22(2)13-12-21-18-17(14-8-4-3-5-9-14)19(23)15-10-6-7-11-16(15)20(18)24/h3-11,21H,12-13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JCHBNOBWQJOIDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3 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 2021.05.07 320.152477885 24 0 0 0 0 0 0 0 1 -1