59074069 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 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 9 10 5 11 22 6 15 25 6 9 10 8 9 13 10 14 12 20 21 18 23 24 16 26 17 27 19 28 29 17 30 31 32 33 34 35 36 37 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 6.3301 6.3301 4.5981 4.5981 5.4641 5.4641 7.1962 7.1962 6.3301 6.3301 3.732 2.866 8.0901 8.0901 4.5981 8.9962 8.9962 2 3.732 4.1306 3.3335 4.5981 2.4675 3.2646 4.0611 8.0829 8.0829 5.2087 4.8101 9.5319 9.5319 2.31 1.4631 1.69 4.042 3.1951 3.422 -2.25 1.75 -1.25 0.75 -0.75 0.25 -0.75 0.25 -1.25 0.75 -0.75 -1.25 -1.2847 0.7847 1.75 -0.7708 0.2708 -0.75 2.25 -0.2751 -0.2751 -1.87 -1.725 -1.725 0.44 -1.9046 1.4046 1.6423 2.3326 -1.0829 0.5829 -0.2131 -0.44 -1.2869 2.7869 2.56 1.7131 8 8 8 8 8 8 7 7 8 13 14 16 8 13 14 16 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240000200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(ethylamino)-3-(propylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18N2O2/c1-3-9-17-13-12(16-4-2)14(18)10-7-5-6-8-11(10)15(13)19/h5-8,16-17H,3-4,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RPGXAZNRUFGSNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 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 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC 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 2021.05.07 258.136827821 19 0 0 0 0 0 0 0 1 -1