71779695 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 8 9 11 12 12 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22 23 10 17 8 10 26 12 17 35 9 13 10 14 15 24 9 11 16 11 18 17 25 13 20 21 27 28 29 30 31 32 19 33 19 34 36 22 37 23 38 23 39 40 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 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 9.8622 6.3981 8.9962 4.666 4.666 10.7282 6.3981 8.1301 5.5321 9.8622 7.2641 3.8 3.8 11.5942 10.7282 6.3981 5.5321 8.1301 7.2641 2.9061 2.9061 2 2 11.2651 7.2641 8.9962 11.9042 12.1312 11.2842 10.1082 10.7282 11.3482 5.8612 8.6671 4.666 7.2641 2.9132 2.9132 1.4643 1.4643 1.56 -1.44 0.06 -1.44 0.56 0.06 0.56 0.56 0.06 0.56 0.06 -0.94 0.06 0.56 -0.94 1.56 -0.94 1.56 2.06 -1.4747 0.5947 -0.9608 0.0808 -0.25 -0.56 -0.56 0.0231 0.87 1.0969 -0.94 -1.56 -0.94 1.87 1.87 -2.06 2.68 -2.0946 1.2146 -1.2729 0.3929 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 8 9 12 12 13 16 18 20 21 22 12 17 9 13 11 16 11 18 17 13 20 21 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 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000D0881980032C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071889809E00000040000000200000008000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-(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-[3-(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>-[3-(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-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[3-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(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)19-13-7-5-6-12(10-13)16-18(23)21-15-9-4-3-8-14(15)20-16/h3-11H,1-2H3,(H,19,22)(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVKWQXLDBFIVCW-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(=C1)C2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)NC1=CC=CC(=C1)C2=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