54717301 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 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 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 10 11 12 12 12 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 5 6 21 13 36 14 16 9 11 14 26 16 18 29 37 38 11 13 15 17 13 14 16 19 27 20 28 21 22 20 30 31 23 24 32 25 33 25 34 35 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 5 6 21 -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 8.9962 4.666 6.3981 6.3981 9.8622 8.1301 4.666 7.2641 10.7282 3.8 3.8 5.5321 4.666 5.5321 2.9061 6.3981 2.9061 8.1301 2 2 8.9962 8.1301 9.8622 8.9962 9.8622 4.666 2.9132 2.9132 7.2641 1.4643 1.4643 7.5932 10.3991 8.9962 10.3991 4.1291 11.2651 10.7282 -0.94 1.56 -1.44 1.56 -1.44 -1.44 -1.44 0.06 -0.94 0.06 -0.94 0.06 0.56 -0.94 0.5947 0.56 -1.4747 0.56 0.0808 -0.9608 0.06 1.56 0.56 2.06 1.56 -2.06 1.2146 -2.0946 -0.56 0.3929 -1.2729 1.87 0.25 2.68 1.87 1.87 -1.25 -0.32 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 7 7 10 10 10 11 12 12 15 17 18 18 19 21 22 23 24 5 11 14 11 13 15 17 13 14 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 609 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800400000000000000000000000000000000000306080000000000000814000001E04140800000C0C81D80030C182C00202880225525060C2004021220008881D006CC808262AC8D19184700866D401C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(4-hydroxy-2-oxo-1H-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-1H-quinolin-3-yl)-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<I>H</I>-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 2-[(4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)carbonylamino]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-hydroxy-2-keto-1H-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13N3O5S/c17-24-25(23)12-8-4-3-7-11(12)19-16(22)13-14(20)9-5-1-2-6-10(9)18-15(13)21/h1-8H,17H2,(H,19,22)(H2,18,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DEYNIBNLHZNOTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.05759170 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)ON)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)ON)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.05759170 25 1 0 1 0 0 0 0 1 -1