11474879 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 17 8 8 8 8 8 7 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 16 16 17 20 20 21 21 22 22 23 23 24 25 26 26 27 28 28 28 17 13 15 24 28 18 19 14 36 37 9 14 15 13 17 12 13 20 15 16 22 19 21 18 18 23 19 24 29 25 30 26 31 27 32 25 33 27 34 35 38 39 40 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 38 39 40 4.6501 6.3821 5.5161 9.9123 2.052 6.3821 3.2841 4.6501 5.5161 7.2482 3.7841 7.2482 6.3821 3.7841 4.6501 2.918 5.5161 2.918 6.3821 8.1421 8.1421 3.8001 2.008 9.0482 9.0482 2.9021 2 10.7802 8.1349 8.1349 4.3406 1.4747 9.5839 2.9045 1.4619 2.6641 3.5941 11.0881 11.3183 10.4723 2.0346 -0.9654 -1.4654 0.0105 0.5346 3.0346 1.4007 0.0346 0.5346 0.5346 -1.4654 1.5346 0.0346 0.5346 -0.9654 -0.9654 1.5346 0.0346 2.0346 -0 2.0693 -2.5069 -1.4722 0.5138 1.5554 -3.0346 -2.5138 0.5071 -0.62 2.6892 -2.8106 -1.156 1.8675 -3.6546 -2.8217 1.4007 1.9376 -0.031 0.8151 1.0453 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 16 20 21 22 23 24 26 12 20 16 22 21 23 24 25 26 27 25 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 842 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3800040000000000000000000000000000000000306081000000000000814000001E02100000000C0E8198023206804004008802A4524000020800242000088801860AC84C263285B51B80312024C01108A9C79BCDF0CEA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-amino-1,4-dioxo-2-naphthyl)-2-chloro-6-methoxy-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-amino-1,4-dioxo-2-naphthalenyl)-2-chloro-6-methoxynaphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-6-methoxynaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-6-methoxynaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-2-chloranyl-6-methoxy-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-amino-1,4-diketo-2-naphthyl)-2-chloro-6-methoxy-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H12ClNO5/c1-28-9-6-7-12-13(8-9)19(25)14(16(22)20(12)26)15-17(23)21(27)11-5-3-2-4-10(11)18(15)24/h2-8H,23H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWNFVYLJHLFQQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.0404002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H12ClNO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.0404002 28 0 0 0 0 0 0 0 1 -1