54711398 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 6 7 7 7 7 8 11 11 11 13 13 14 14 15 15 15 16 16 17 9 30 10 12 8 12 22 9 10 12 8 9 13 10 11 18 19 14 15 20 21 16 23 17 24 25 26 27 17 28 29 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 4.666 6.3981 6.3981 4.666 5.5321 3.8 7.2641 3.8 4.666 6.3981 8.1301 5.5321 2.9061 2.9061 8.9962 2 2 6.8656 7.6626 8.5287 7.7316 4.666 2.9132 2.9132 8.6862 9.5331 9.3062 1.4643 1.4643 4.1291 1.655 1.655 -1.345 -1.345 0.155 0.155 0.155 -0.845 0.655 0.655 0.655 -0.845 0.6897 -1.3797 0.155 0.1758 -0.8658 -0.3199 -0.3199 1.13 1.13 -1.965 1.3096 -1.9996 -0.3819 -0.155 0.6919 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 8 13 14 16 8 12 9 12 8 9 13 14 16 17 17 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980032C082C002008802A5525000820000212200088801006CC808263AC8919184700866D401C8D90798C8200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butanoyl-4-hydroxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-oxobutyl)-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butanoyl-4-hydroxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butanoyl-4-hydroxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butanoyl-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyryl-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H13NO3/c1-2-5-10(15)11-12(16)8-6-3-4-7-9(8)14-13(11)17/h3-4,6-7H,2,5H2,1H3,(H2,14,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYJUMOFWEHTAMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 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 CCCC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)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 66.4 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