54750744 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 33 34 35 8 8 8 8 7 6 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 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 20 20 20 9 29 10 14 32 18 6 10 13 7 11 9 12 9 10 14 15 21 16 22 23 24 25 17 16 26 27 18 28 19 20 30 31 33 34 35 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 1 1 1 14 3 8 17 18 28 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 33 34 35 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 9.8622 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 4.1291 8.5976 9.3947 6.935 10.1722 10.3991 9.5522 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 0.845 -1.8096 1.4996 -2.155 -2.775 -2.155 -0.9879 0.6779 -0.275 2.155 -0.1299 -0.1299 2.155 0.3081 1.155 1.3819 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 2019.06.18 492 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 3 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-pent-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-oxopent-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-oxopent-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-oxopent-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-pent-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-pent-1-enyl)-1-methyl-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15NO4/c1-3-9(17)8-12(18)13-14(19)10-6-4-5-7-11(10)16(2)15(13)20/h4-8,18-19H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SRORXMKFSJMJDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.10010796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=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 CCC(=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 2021.05.07 273.10010796 20 0 0 0 1 0 1 0 1 -1