59078726 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 8 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 9 30 12 13 5 6 12 7 18 19 8 10 9 13 9 11 14 20 15 21 16 17 15 22 23 24 25 26 27 28 29 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 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 25 26 27 28 29 30 4.666 3.8 6.3981 4.666 5.5321 3.8 5.5321 3.8 4.666 2.9061 2.9061 4.666 6.3981 2 2 5.5321 7.2641 5.7441 6.1426 2.9132 2.9132 1.4643 1.4643 5.2221 6.069 5.8421 6.9541 7.801 7.5741 4.1291 2.095 -2.405 2.095 -0.905 -0.405 -0.405 0.595 0.595 1.095 -0.9397 1.1297 -1.905 1.095 -0.4258 0.6158 -2.405 0.595 -0.9876 -0.2973 -1.5596 1.7496 -0.7379 0.9279 -2.9419 -2.715 -1.8681 0.0581 0.285 1.1319 2.405 8 8 8 8 8 8 6 6 8 10 11 14 8 10 11 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 386 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 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00000800000C0CC1980432C0830002008802A5525000820000212200088801086CC808262AC0919184700866C601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetyl-4-hydroxy-2<I>H</I>-quinolin-3-yl)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-ethanoyl-4-oxidanyl-2H-quinolin-3-yl)ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H13NO3/c1-8(15)11-7-14(9(2)16)12-6-4-3-5-10(12)13(11)17/h3-6,17H,7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LRGNODOEKYFPKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=CC=CC=C2N(C1)C(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=CC=CC=C2N(C1)C(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.08954328 17 0 0 0 0 0 0 0 1 -1