57766411 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 9 30 10 10 12 26 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 12 13 14 15 27 16 28 16 29 31 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 4.666 6.3981 4.666 6.3981 5.5321 7.2641 6.8981 5.8981 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 7.5741 7.801 6.9541 6.3612 7.2081 7.435 6.435 5.5881 5.3612 4.666 2.9132 2.9132 1.4643 4.1291 1.4643 1.655 -1.345 -1.345 0.655 0.155 1.155 -0.211 1.521 0.655 -0.845 0.155 -0.845 0.6897 -1.3797 0.1758 -0.8658 0.6181 1.465 1.6919 -0.521 -0.748 0.099 1.831 2.058 1.211 -1.965 1.3096 -1.9996 0.4879 1.965 -1.1779 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 11 11 12 13 14 15 10 12 9 10 11 12 13 14 15 16 16 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 2 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 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00100800000E0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90790C0200F00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butyl-4-hydroxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butyl-4-hydroxy-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-<I>tert</I>-butyl-4-hydroxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butyl-4-hydroxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butyl-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butyl-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H15NO2/c1-13(2,3)10-11(15)8-6-4-5-7-9(8)14-12(10)16/h4-7H,1-3H3,(H2,14,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JKHDHTCEUWCAHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.110278721 16 0 0 0 0 0 0 0 1 -1