22385708 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 53 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 17 13 10 7 10 20 6 8 9 10 8 11 12 13 14 15 21 16 22 17 18 23 16 24 25 19 19 26 27 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 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 8.9962 7.2641 6.3981 4.666 4.666 5.5321 3.8 3.8 6.3981 5.5321 2.9061 2.9061 7.2641 6.3981 2 2 8.1301 7.2641 8.1301 4.666 2.9132 2.9132 5.8612 1.4643 1.4643 7.2641 8.6671 0.06 -0.94 -1.44 -1.44 0.56 0.06 -0.94 0.06 0.56 -0.94 -1.4747 0.5947 0.06 1.56 -0.9608 0.0808 0.56 2.06 1.56 -2.06 -2.0946 1.2146 1.87 -1.2729 0.3929 2.68 1.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 8 9 9 11 12 13 14 15 17 18 7 10 6 8 10 8 11 12 13 14 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732100000200000000000000000000000000000000306080000000000000814000001F00300000000C0883980830C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoro-3-iodo-phenyl)-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoro-3-iodophenyl)-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoro-3-iodophenyl)-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoro-3-iodophenyl)-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoranyl-3-iodanyl-phenyl)-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-fluoro-3-iodo-phenyl)-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8FIN2O/c15-12-8(4-3-5-9(12)16)13-14(19)18-11-7-2-1-6-10(11)17-13/h1-7H,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GAJUTOCQXRFHCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.96654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8FIN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C(=CC=C3)I)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C(=CC=C3)I)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.96654 19 0 0 0 0 0 0 0 1 -1