56951837 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 8 8 7 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 11 12 5 6 30 7 18 34 9 13 29 7 11 12 10 11 14 16 17 12 15 31 32 33 19 35 20 36 21 37 22 38 24 25 20 39 40 23 41 23 42 43 26 44 27 45 28 46 28 47 48 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 3 9 13 29 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 45 46 47 48 6.3301 6.3301 4.5981 4.5981 4.5981 5.4641 5.4641 7.1962 3.732 7.1962 6.3301 6.3301 5.4641 8.0901 8.0901 2.866 3.732 4.5981 8.9962 8.9962 2 2.866 2 5.4641 3.732 5.4641 3.732 4.5981 5.135 4.0611 5.1541 6.001 5.7741 4.0611 8.0829 8.0829 2.866 4.269 9.5319 9.5319 1.4631 2.866 1.4631 6.001 3.1951 6.001 3.1951 4.5981 -2 2 -1 1 -2 -0.5 0.5 -0.5 -2.5 0.5 -1 1 -2.5 -1.0347 1.0347 -2 -3.5 2 -0.5208 0.5208 -2.5 -4 -3.5 2.5 2.5 3.5 3.5 4 -1.69 -0.69 -3.0369 -2.81 -1.9631 0.69 -1.6546 1.6546 -1.38 -3.81 -0.8329 0.8329 -2.19 -4.62 -3.81 2.19 2.19 3.81 3.81 4.62 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 9 9 10 14 15 16 17 18 18 19 21 22 24 25 26 27 3 10 14 16 17 15 19 20 21 22 24 25 20 23 23 26 27 28 28 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 614 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 00000371E07B30000000000000000000000000000000000000003060C1000000000000815000001E00100000000C2CC1980432C082C000008802A45240008200002502000888818864C8082032C095B1842108609000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-[[(1<I>R</I>)-1-phenylethyl]amino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylazanyl-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-[[(1R)-1-phenylethyl]amino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H20N2O2/c1-16(17-10-4-2-5-11-17)25-21-22(26-18-12-6-3-7-13-18)24(28)20-15-9-8-14-19(20)23(21)27/h2-16,25-26H,1H3/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MMYIGXGFQIEBOR-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H](C1=CC=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4 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 2021.05.07 368.152477885 28 1 1 0 0 0 0 0 1 -1