44475984 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 53 8 7 7 7 7 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 1 125 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 18 18 19 20 20 21 19 13 7 8 9 10 13 36 14 15 16 17 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 34 35 14 17 16 18 19 37 20 38 21 21 39 40 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 2.9176 6.3981 9.8622 7.2641 4.666 4.666 8.9962 10.7282 9.8622 8.1301 11.5942 10.7282 6.3981 5.5321 3.8 3.8 5.5321 2.9061 2.9061 2 2 8.5976 9.3947 10.3297 11.1267 9.6501 9.2516 8.5287 7.7316 11.9042 12.1312 11.2842 11.0382 11.2651 10.4182 7.2641 6.069 2.9132 1.4643 1.4643 -2.2673 1.7673 0.7673 0.2673 0.7673 -1.2327 0.2673 0.2673 1.7673 0.7673 0.7673 2.2673 0.7673 0.2673 0.2673 -0.7327 -0.7327 0.802 -1.2674 0.2881 -0.7535 -0.2076 -0.2076 -0.2076 -0.2076 2.3499 1.6596 1.2422 1.2422 0.2304 1.0773 1.3042 1.7304 2.5773 2.8042 -0.3527 -1.0427 1.4219 0.6002 -1.0656 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 15 16 18 19 20 14 15 16 17 17 16 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073A0000002000000000000000000000000000000003C4000000000000000B1F000001E00300000000808C396043EC0B3C81000A8013577540082802437122008D8A1B874D80860EAC0D1B1942088609600C8C8C71000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(diethylamino)ethyl]-5-(<SUP>125</SUP>I)iodanylquinoxaline-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-5-(125I)iodanylquinoxaline-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19IN4O/c1-3-20(4-2)9-8-17-15(21)13-10-18-14-11(16)6-5-7-12(14)19-13/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,21)/i16-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JWFYUHUWKLUCLR-RFLHHMENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.06052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19IN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=CN=C2C(=N1)C=CC=C2I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=CN=C2C(=N1)C=CC=C2[125I] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.06052 21 0 0 0 0 0 0 1 1 -1