54687822 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 8 8 8 7 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 19 9 27 10 16 6 10 11 16 19 28 7 12 9 13 9 10 16 17 20 21 14 22 15 23 15 24 25 18 26 29 30 31 32 33 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 31 32 33 4.666 6.3981 6.3981 4.666 7.2641 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 2 2 6.3981 5.5321 5.5321 8.1301 4.0555 4.454 2.9132 2.9132 1.4643 1.4643 6.069 4.1291 7.2641 4.9951 6.069 8.4401 8.6671 7.8201 2.595 -0.405 2.595 -0.405 1.095 0.095 1.095 1.095 1.595 0.095 -1.405 -0.4397 1.6297 0.0742 1.1158 1.595 -1.905 -2.905 1.595 -1.2973 -1.9876 -1.0596 2.2496 -0.2379 1.4279 -1.595 2.905 0.475 -3.215 -3.215 1.0581 1.905 2.1319 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 12 13 14 6 10 7 12 9 13 9 10 14 15 15 0 Compound Canonicalized 5 2015.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 442 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 00000371C0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200088881086CC808262AC8D19184700866C601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-4-hydroxy-N-methyl-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-methyl-2-oxo-1-prop-2-enyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-<I>N</I>-methyl-2-oxo-1-prop-2-enylquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-methyl-2-oxo-1-prop-2-enylquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-oxidanyl-2-oxidanylidene-1-prop-2-enyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-4-hydroxy-2-keto-N-methyl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14N2O3/c1-3-8-16-10-7-5-4-6-9(10)12(17)11(14(16)19)13(18)15-2/h3-7,17H,1,8H2,2H3,(H,15,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZJMFSWMEYJBJKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.10044231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.10044231 19 0 0 0 0 0 0 0 1 -1