56926077 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 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 17 17 18 18 19 19 20 13 16 8 11 31 10 37 38 6 7 21 22 8 23 24 9 25 26 27 28 10 29 30 32 33 13 15 13 14 17 16 18 16 34 19 35 20 36 20 39 40 2 2 1 1 1 1 1 1 1 1 1 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 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 10.3312 10.3312 8.5991 2.5369 6.001 6.8671 5.135 7.7331 4.269 3.403 9.4651 11.1972 10.3312 11.1972 9.4651 10.3312 12.0911 12.0911 12.9972 12.9972 6.3996 5.6025 6.4685 7.2656 4.7365 5.5335 8.1316 7.3346 4.6675 3.8705 8.5991 3.0044 3.8015 8.9282 12.084 12.084 2 2.5369 13.5329 13.5329 -2 2 -1 -0.5 -0.5 -1 -1 -0.5 -0.5 -1 -0.5 -0.5 -1 0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 -0.0251 -0.0251 -1.475 -1.475 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -1.62 -1.475 -1.475 0.81 -1.6546 1.6546 -0.81 0.12 -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 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 390 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804300082C000008802A45240000200002402000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-aminohexylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-aminohexylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-aminohexylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-aminohexylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-azanylhexylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-aminohexylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20N2O2/c17-9-5-1-2-6-10-18-14-11-15(19)12-7-3-4-8-13(12)16(14)20/h3-4,7-8,11,18H,1-2,5-6,9-10,17H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ISBGQOHRYTVWEM-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 2021.05.07 272.152477885 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 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCCCCN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCCCCN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.2 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