7220768 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 8 8 8 8 7 7 7 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 3 -1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 20 22 22 23 24 24 24 25 25 25 13 21 26 26 10 13 27 9 11 12 21 31 9 12 17 13 11 14 16 18 15 28 19 24 19 29 22 30 23 32 33 21 25 34 35 23 36 37 40 41 42 26 38 39 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 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 38 39 40 41 42 7.2622 7.2622 4.6641 3.7981 5.5301 5.5301 6.3961 7.2622 6.3961 4.6641 4.6641 7.2622 6.3961 3.7702 2.8641 3.7702 8.1282 8.1282 2.8641 5.5301 6.3961 8.9942 8.9942 2 5.5301 4.6641 5.5301 3.7773 3.7773 8.1282 5.8592 8.1282 2.3284 4.9196 5.3181 9.5312 9.5312 6.1407 5.7422 1.6879 1.4643 2.3121 -3.44 1.56 4.06 2.56 -3.44 -1.44 0.06 -1.44 -1.94 -2.94 -1.94 -0.44 -2.94 -3.4747 -2.9608 -1.4053 -1.94 0.06 -1.9192 1.56 1.06 -1.44 -0.44 -3.4642 2.56 3.06 -4.06 -4.0946 -0.7854 -2.56 -0.25 0.68 -1.6071 1.6677 0.9774 -1.75 -0.13 2.4523 3.1426 -2.9284 -3.7762 -3.9999 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 10 11 12 14 15 16 17 18 22 10 13 9 11 12 17 13 11 14 16 18 15 19 19 22 23 23 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100000000C0881980032C882C00000A80325F25C008200002102000888012074980860B2C09591942008649400C8C8073F88808E08000040000200201000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxobutanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(6-methyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]-4-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-keto-4-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)anilino]butyrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H17N3O4/c1-11-6-7-14-15(10-11)22-19(26)18(21-14)12-4-2-3-5-13(12)20-16(23)8-9-17(24)25/h2-7,10H,8-9H2,1H3,(H,20,23)(H,22,26)(H,24,25)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCFANLMZYOFFLN-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.11408100 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H16N3O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CCC(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.11408100 26 0 0 0 0 0 0 0 1 -1