427786 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 10 13 6 8 26 7 14 15 6 7 20 21 22 23 24 25 10 12 10 11 16 13 17 13 27 28 29 30 31 32 33 18 34 19 35 19 36 37 2 2 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 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 8.0622 8.0622 6.3301 2.866 4.5981 5.4641 3.732 7.1962 8.9282 8.0622 8.9282 7.1962 8.0622 2 2.866 9.8222 9.8222 10.7282 10.7282 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.3301 6.6592 2.31 1.4631 1.69 2.246 2.866 3.486 9.815 9.815 11.2639 11.2639 -2 2 -1 -1 -1 -0.5 -0.5 -0.5 -0.5 -1 0.5 0.5 1 -0.5 -2 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -1.62 0.81 0.0369 -0.19 -1.0369 -2 -2.62 -2 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 9 9 11 16 17 18 11 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 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 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002402000888818800C808203280D5318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(dimethylamino)propylamino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18N2O2/c1-17(2)9-5-8-16-13-10-14(18)11-6-3-4-7-12(11)15(13)19/h3-4,6-7,10,16H,5,8-9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDFBRWBTHXMNBM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC1=CC(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC1=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 2021.05.07 258.136827821 19 0 0 0 0 0 0 0 1 -1