69647306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 11 11 12 12 13 14 15 16 16 16 14 8 24 10 13 7 10 17 7 8 11 12 9 10 13 14 18 15 19 16 15 20 21 22 23 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 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 2 5.5301 7.2622 7.2622 5.5301 4.6641 4.6641 5.5301 6.3961 6.3961 3.7702 3.7702 7.2622 2.8641 2.8641 8.1282 5.5301 3.7773 3.7773 2.3284 7.8182 8.6651 8.4382 4.9932 0.6792 1.655 -1.345 1.655 -1.345 0.155 -0.845 0.655 0.155 -0.845 0.6897 -1.3797 0.655 0.1758 -0.8658 0.155 -1.965 1.3096 -1.9996 -1.1779 -0.3819 -0.155 0.6919 1.965 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 7 8 9 11 12 14 7 10 7 8 11 12 9 10 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 377 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000200000000000000000000000000000000304000000000000000810000001E00300800000C0C83980032C082C002008802A5525000820000212200088801006CC808263AC8919184700866D401C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-6-iodo-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethanoyl-6-iodanyl-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-6-iodo-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H8INO3/c1-5(14)9-10(15)7-4-6(12)2-3-8(7)13-11(9)16/h2-4H,1H3,(H2,13,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PNFGKQOBOSRLRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.95489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H8INO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=C(C=CC(=C2)I)NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=C(C=CC(=C2)I)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.95489 16 0 0 0 0 0 0 0 1 -1