3163694 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 22 22 22 23 23 23 11 21 7 11 24 8 9 10 21 30 8 10 15 9 12 11 14 17 13 25 16 20 16 26 18 27 28 19 29 19 31 32 33 34 35 22 23 36 37 38 39 40 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 7.2622 7.2622 5.5301 5.5301 6.3961 7.2622 4.6641 6.3961 4.6641 7.2622 6.3961 3.7702 2.8641 3.7702 8.1282 2.8641 8.1282 8.9942 8.9942 2 6.3961 5.5301 5.5301 5.5301 3.7773 3.7773 8.1282 2.3284 8.1282 5.8592 9.5312 9.5312 1.6879 1.4643 2.3121 4.9196 5.3181 6.1501 5.5301 4.9101 -2.69 2.31 -2.69 -0.69 0.81 -0.69 -2.19 -1.19 -1.19 0.31 -2.19 -2.7247 -2.2108 -0.6553 -1.19 -1.1692 0.81 -0.69 0.31 -2.7142 1.81 2.31 3.31 -3.31 -3.3446 -0.0354 -1.81 -0.8571 1.43 0.5 -1 0.62 -2.1784 -3.0262 -3.2499 2.4177 1.7274 3.31 3.93 3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 8 9 10 12 13 14 15 17 18 7 11 8 9 10 15 9 12 11 14 17 13 16 16 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0881980032C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071C88808E08000040000200201000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(6-methyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)phenyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N3O2/c1-3-16(22)19-13-7-5-4-6-12(13)17-18(23)21-15-10-11(2)8-9-14(15)20-17/h4-10H,3H2,1-2H3,(H,19,22)(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QLGXIJYGIYAPPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.132076794 23 0 0 0 0 0 0 0 1 -1