3371115 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 43 44 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 17 7 9 32 15 17 38 11 16 6 7 24 25 8 26 27 28 29 12 30 31 10 13 11 14 17 33 34 35 18 36 19 37 16 20 21 19 39 40 22 41 23 42 23 43 44 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 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 41 42 43 44 6.3981 5.5321 4.666 4.666 4.666 4.666 5.5321 3.8 6.3981 6.3981 5.5321 3.8 7.2641 7.2641 3.8 3.8 5.5321 8.1301 8.1301 2.9061 2.9061 2 2 4.0555 4.454 5.2766 4.8781 6.1426 5.7441 3.1894 3.588 4.9951 4.42 3.8 3.18 7.2641 7.2641 4.666 8.6671 8.6671 2.9132 2.9132 1.4643 1.4643 -3.44 0.06 -3.44 -1.44 1.56 2.56 1.06 3.06 -0.44 -1.44 -1.94 4.06 0.06 -1.94 -2.94 -1.94 -2.94 -0.44 -1.44 -3.4747 -1.4053 -2.9608 -1.9192 1.6677 0.9774 2.4523 3.1426 0.9523 1.6426 3.1677 2.4774 -0.25 4.06 4.68 4.06 0.68 -2.56 -4.06 -0.13 -1.75 -4.0946 -0.7854 -3.2729 -1.6071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 9 9 10 11 13 14 15 15 16 18 20 21 22 15 17 11 16 10 13 14 17 18 19 16 20 21 19 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 434 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980432C082C00000A803257254008200002102000888812874980860B2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(pentylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(pentylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(pentylamino)phenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(pentylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(pentylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(amylamino)phenyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O/c1-2-3-8-13-20-15-10-5-4-9-14(15)18-19(23)22-17-12-7-6-11-16(17)21-18/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SZHLOGDEBQMUAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=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 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 23 0 0 0 0 0 0 0 1 -1