54750738 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 13 13 14 15 15 16 17 17 18 19 19 19 9 28 10 14 29 18 6 10 13 7 11 9 12 9 10 14 15 20 16 21 22 23 24 17 16 25 26 18 27 19 30 31 32 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 14 3 8 17 18 27 3 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 4.666 6.3981 6.3981 8.1301 4.666 3.8 3.8 5.5321 4.666 5.5321 2.9061 2.9061 4.666 6.3981 2 2 7.2641 8.1301 8.9962 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 4.1291 6.935 8.6862 9.5331 9.3062 1.845 -1.155 1.845 1.845 -1.155 -0.655 0.345 0.345 0.845 -0.655 -1.1897 0.8797 -2.155 0.845 -0.6758 0.3658 0.345 0.845 0.345 -1.8096 1.4996 -2.155 -2.775 -2.155 -0.9879 0.6779 -0.275 2.155 2.155 -0.1919 0.035 0.8819 8 8 8 8 8 8 8 8 8 8 1 8 5 5 6 6 7 7 8 8 11 12 14 15 6 10 7 11 9 12 9 10 15 16 17 16 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000000000000304000000000000000810000001E00000800000C0C81980432C0830002008802A5525000820000212200088801086CC8082626C0919184700866E601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-hydroxy-3-oxo-but-1-enyl)-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-hydroxy-3-oxobut-1-enyl)-1-methyl-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-hydroxy-3-oxobut-1-enyl)-1-methylquinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-hydroxy-3-oxobut-1-enyl)-1-methylquinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-oxidanyl-3-(1-oxidanyl-3-oxidanylidene-but-1-enyl)quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(1-hydroxy-3-keto-but-1-enyl)-1-methyl-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO4/c1-8(16)7-11(17)12-13(18)9-5-3-4-6-10(9)15(2)14(12)19/h3-7,17-18H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YLBAJRJIHHMXLJ-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 2021.05.07 259.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C=C(C1=C(C2=CC=CC=C2N(C1=O)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C=C(C1=C(C2=CC=CC=C2N(C1=O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 19 0 0 0 1 0 1 0 1 -1