54702896 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 12 12 13 13 13 15 15 16 17 17 17 18 18 19 19 9 30 10 14 6 10 13 14 17 27 7 11 9 12 9 10 14 15 20 16 21 22 23 24 16 25 26 18 28 29 19 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 1 1 1 2 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 2.9061 2.9061 4.666 6.3981 2 2 8.1301 8.9962 9.8622 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 8.5287 7.7316 4.1291 8.9962 10.3991 9.8622 1.845 -1.155 1.845 -1.155 0.345 -0.655 0.345 0.345 0.845 -0.655 -1.1897 0.8797 -2.155 0.845 -0.6758 0.3658 0.845 0.345 0.845 -1.8096 1.4996 -2.155 -2.775 -2.155 -0.9879 0.6779 -0.275 1.32 1.32 2.155 -0.275 0.535 1.465 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 11 12 15 6 10 7 11 9 12 9 10 15 16 16 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 00000371C0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-allyl-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-2-oxo-N-prop-2-enyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-2-oxo-<I>N</I>-prop-2-enylquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-2-oxo-N-prop-2-enylquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-oxidanyl-2-oxidanylidene-N-prop-2-enyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-allyl-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14N2O3/c1-3-8-15-13(18)11-12(17)9-6-4-5-7-10(9)16(2)14(11)19/h3-7,17H,1,8H2,2H3,(H,15,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MLFNQOSKGYVRFB-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 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC=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