4033236 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 7 7 7 6 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 2 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 8 5 11 12 6 9 8 10 30 6 7 25 8 13 14 10 19 20 15 26 16 27 17 28 18 29 21 31 21 32 22 33 22 34 23 35 24 36 37 38 24 39 40 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 5 2 6 7 25 3 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 4.666 4.666 6.3981 5.5321 7.2641 5.5321 3.8 3.8 7.2641 5.5321 7.2641 8.1301 7.2641 5.5321 8.1301 8.9962 2.9061 2.9061 6.3981 8.9962 2 2 6.3981 7.801 4.9951 6.7272 8.1301 4.666 7.801 4.9951 8.1301 9.5331 2.9132 2.9132 6.3981 9.5331 1.4643 1.4643 -2.19 0.81 -0.19 -2.19 -0.19 -0.69 -0.69 -1.69 -0.69 -1.69 1.31 1.31 -1.69 -0.19 2.31 2.31 -2.19 -0.69 -0.1553 -2.2247 2.81 -1.69 -0.6692 -1.7108 -0.81 1 1 -2 0.43 -2.81 2.62 2.62 -2.81 -0.38 0.4646 -2.8446 3.43 -2 -0.3571 -2.0229 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 7 7 9 9 10 11 12 13 14 15 16 17 18 19 20 23 11 12 6 9 8 10 7 8 13 14 10 19 20 15 16 17 18 21 21 22 22 23 24 24 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B20000000000000000000000000000000000000003C608100000000000081D000001E00100000000C28C19A043CC093CC1000A8033577540082802031022008D8213874980860FAC0D191942008609400C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(pyridin-1-ium-1-yl)methyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H15N3O/c24-20-18(21-16-11-5-6-12-17(16)22-20)19(15-9-3-1-4-10-15)23-13-7-2-8-14-23/h1-14,19H/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YGPRCVHNUFBKKF-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.129337142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16N3O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.129337142 24 1 0 1 0 0 0 0 1 -1