327086 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 10 12 5 7 23 6 13 14 6 19 20 21 22 10 11 9 10 15 12 16 12 24 25 26 27 28 29 30 17 31 18 32 18 33 34 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 7.1962 7.1962 5.4641 2.866 4.5981 3.732 6.3301 8.0622 8.0622 7.1962 6.3301 7.1962 2 2.866 8.9561 8.9561 9.8622 9.8622 4.9966 4.1996 3.3335 4.1306 5.4641 5.7932 1.69 1.4631 2.31 3.486 2.866 2.246 8.949 8.949 10.3979 10.3979 -2 2 -1 -0.5 -0.5 -1 -0.5 -0.5 0.5 -1 0.5 1 -1 0.5 -1.0347 1.0347 -0.5208 0.5208 -0.0251 -0.0251 -1.475 -1.475 -1.62 0.81 -0.4631 -1.31 -1.5369 0.5 1.12 0.5 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 8 8 9 15 16 17 9 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002402000888818800C80860328095319421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(dimethylamino)ethylamino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16N2O2/c1-16(2)8-7-15-12-9-13(17)10-5-3-4-6-11(10)14(12)18/h3-6,9,15H,7-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NRKYSKUTWDRTHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCNC1=CC(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)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 2021.05.07 244.121177757 18 0 0 0 0 0 0 0 1 -1