54711857 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 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 15 16 16 17 17 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 5 6 23 13 37 14 18 9 10 14 15 18 21 35 44 45 11 16 13 17 13 14 18 22 29 30 19 31 20 32 20 33 34 23 24 28 36 25 26 38 27 39 27 40 41 42 43 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 5 6 23 -1 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 36 37 38 39 40 41 42 43 44 45 8.9962 4.666 6.3981 6.3981 9.8622 8.1301 4.666 7.2641 9.8622 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.3981 2 2 8.1301 5.5321 8.9962 8.1301 9.8622 8.9962 9.8622 5.5321 4.0555 4.454 2.9132 2.9132 1.4643 1.4643 7.2641 6.069 4.1291 7.5932 10.3991 8.9962 10.3991 4.9951 6.069 10.3991 9.3252 -0 2.5 -0.5 2.5 -0.5 -0.5 -0.5 1 -1.5 0 1 1 1.5 0 -1.5 -0.5347 1.5347 1.5 -0.0208 1.0208 1.5 -2 1 2.5 1.5 3 2.5 -3 -1.3923 -2.0826 -1.1546 2.1546 -0.3329 1.3329 0.38 -1.69 2.81 2.81 1.19 3.62 2.81 -3.31 -3.31 -1.81 -1.81 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 7 7 10 10 11 11 12 12 16 17 19 21 21 23 24 25 26 5 10 14 11 16 13 17 13 14 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 695 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04140800000C0CC1D80430C183C00202880225525060C2004021220008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-allyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(4-hydroxy-2-oxo-1-prop-2-enyl-3-quinolinyl)-oxomethyl]amino]benzenesulfinic acid amino ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 2-[(4-oxidanyl-2-oxidanylidene-1-prop-2-enyl-quinolin-3-yl)carbonylamino]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1-allyl-4-hydroxy-2-keto-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H17N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(26)27-20/h2-10,23H,1,11,20H2,(H,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NAZPADNOLVUOFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.08889182 28 1 0 1 0 0 0 0 1 -1