3163403 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 4 5 5 6 6 6 6 7 7 7 8 9 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 10 15 8 10 25 11 15 34 9 12 10 13 14 24 8 9 16 17 15 12 20 21 26 27 28 29 30 31 18 32 19 33 19 35 36 22 37 23 38 23 39 40 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 6.3981 6.3981 5.5321 4.666 4.666 4.666 6.3981 6.3981 5.5321 5.5321 3.8 3.8 4.666 3.8 5.5321 7.2641 7.2641 8.1301 8.1301 2.9061 2.9061 2 2 4.666 4.9951 5.286 4.666 4.046 3.49 3.2631 4.11 7.2641 7.2641 4.666 8.6671 8.6671 2.9132 2.9132 1.4643 1.4643 2.31 -2.69 0.81 -2.69 -0.69 2.31 -0.69 0.31 -1.19 1.81 -2.19 -1.19 3.31 1.81 -2.19 -1.19 0.81 -0.69 0.31 -2.7247 -0.6553 -2.2108 -1.1692 1.69 0.5 3.31 3.93 3.31 2.3469 1.5 1.2731 -1.81 1.43 -3.31 -1 0.62 -3.3446 -0.0354 -2.5229 -0.8571 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 11 11 12 16 17 18 20 21 22 11 15 9 12 8 16 17 15 12 20 21 18 19 19 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 501 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 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000D0881980032C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[2-(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-4H-quinoxalin-2-yl)phenyl]-2-methyl-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N3O2/c1-11(2)17(22)20-13-8-4-3-7-12(13)16-18(23)21-15-10-6-5-9-14(15)19-16/h3-11H,1-2H3,(H,20,22)(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GJPZDGGDOQHTOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 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 CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=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