70237222 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 1 1 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 7 7 7 8 8 9 10 10 10 11 11 11 12 12 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 13 14 6 8 29 9 18 32 6 7 23 24 25 26 10 27 28 9 13 14 15 30 31 12 13 16 14 17 33 34 35 19 36 20 37 21 38 39 20 40 41 22 42 43 44 2 2 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 1 1 1 2 1 1 2 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 8.0622 8.0622 6.3301 6.3301 4.5981 5.4641 3.732 7.1962 7.1962 2.866 8.9282 8.9282 8.0622 8.0622 2 9.8222 9.8222 6.3301 10.7282 10.7282 5.4641 5.4641 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.3301 2.4675 3.2646 5.7932 2.31 1.4631 1.69 9.815 9.815 6.9407 6.5422 11.2639 11.2639 4.9272 6.001 4.9272 -2.75 1.25 -1.75 0.25 -1.75 -1.25 -1.25 -1.25 -0.25 -1.75 -1.25 -0.25 -1.75 0.25 -1.25 -1.7847 0.2847 1.25 -1.2708 -0.2292 1.75 2.75 -2.225 -2.225 -0.7751 -0.7751 -0.7751 -0.7751 -2.37 -2.225 -2.225 -0.06 -0.7131 -0.94 -1.7869 -2.4046 0.9046 1.1423 1.8326 -1.5829 0.0829 1.44 3.06 3.06 8 8 8 8 8 8 11 11 12 16 17 19 12 16 17 19 20 20 0 Compound Canonicalized 5 2012.11.26 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 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240008200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(allylamino)-3-(pentylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(allylamino)-3-(amylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22N2O2/c1-3-5-8-12-20-16-15(19-11-4-2)17(21)13-9-6-7-10-14(13)18(16)22/h4,6-7,9-10,19-20H,2-3,5,8,11-12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IJCLRBOIISTSMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.168127949 22 0 0 0 0 0 0 0 1 -1