23663723 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 16 11 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 7 9 3 17 17 8 9 8 10 12 14 17 18 13 11 11 19 20 15 21 16 25 22 23 24 16 26 27 1 1 7 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 1 14 17 18 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 6.3981 9.8622 8.9962 8.1301 4.666 3.8 7.2641 3.8 5.5321 4.666 5.5321 2.9061 2.9061 7.2641 2 2 8.1301 6.7272 4.666 6.069 2.9132 7.8841 7.2641 6.6441 2.9132 1.4643 1.4643 -0.5173 -0.5173 -0.0173 -1.5173 -0.5173 0.9827 -0.0173 -0.0173 -0.0173 1.4827 0.9827 1.5173 -0.552 0.9827 1.0035 -0.0381 -0.5173 0.2927 2.1027 1.2927 2.1373 0.9827 1.6027 0.9827 -1.172 1.3156 -0.3502 8 8 8 8 8 3 8 8 8 8 8 8 5 5 6 6 6 7 8 9 10 12 13 15 8 9 8 10 12 14 13 11 11 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 265 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 0 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 00000371C07230204000000000000000000000000000000000003C4000000000000000B1F000001E04000000000C0885DE00B2C9F2081008A80324F24C0082D020610A300898393064980820E2E09191842008608000E8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2-quinolylsulfanyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2-quinolinylthio)propanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-2-ylsulfanylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-2-ylsulfanylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-2-ylsulfanylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2-quinolylthio)propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H11NO2S.Na/c1-8(12(14)15)16-11-7-6-9-4-2-3-5-10(9)13-11;/h2-8H,1H3,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GBXAGRYSAKJSIX-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.03299402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10NNaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)[O-])SC1=NC2=CC=CC=C2C=C1.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)[O-])SC1=NC2=CC=CC=C2C=C1.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.03299402 17 1 0 1 0 0 0 0 2 -1