4212 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 19 19 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 18 17 24 53 23 54 32 59 31 60 13 21 35 14 22 36 25 30 47 26 29 48 12 14 17 13 18 19 20 16 17 23 18 24 20 33 34 25 37 38 26 39 40 28 27 41 42 43 44 28 45 46 31 49 50 32 51 52 57 58 55 56 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 4.666 4.666 2.9176 2.9176 8.9603 8.9603 6.4144 6.4144 8.1232 8.1232 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.1117 8.1117 8.9719 8.9719 7.8678 7.8678 5.874 5.874 7.4934 7.8839 7.8839 7.4934 7.0443 6.6538 6.6538 7.0443 1.4643 1.4643 8.6637 8.6637 7.5024 7.8929 7.8929 7.5024 2.3843 2.3843 9.1906 9.5812 9.5812 9.1906 9.4936 9.4936 2 -2 2.0346 -2.0346 6.5643 -6.5643 2.0346 -2.0346 4.0545 -4.0545 -0.5 0.5 1.0347 -1.0347 -0.5 0.5 -1 1 0.5208 -0.5208 2.5446 -2.5446 -1.0347 1.0347 3.5445 -3.5445 0.5208 -0.5208 -5.0544 5.0544 -5.5644 5.5644 0.8329 -0.8329 2.3384 -2.3384 1.9645 2.6593 -2.6593 -1.9645 4.1246 3.4298 -3.4298 -4.1246 0.8329 -0.8329 3.7507 -3.7507 -4.9397 -5.6345 5.6345 4.9397 2.3508 -2.3508 4.9843 5.6791 -5.6791 -4.9843 6.8805 -6.8805 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 15 16 19 23 24 27 12 14 13 19 20 16 23 24 20 28 27 28 0 Compound Canonicalized 5 2011.04.04 1 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 444.48092 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 444.200885 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 444.200885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C22H28N4O6 InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 KKZJGLLVHKMTCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 10 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 12 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 571 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 163 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 32 0 0 0 0 0 0 0 1 95