23663726 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 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 8 9 3 17 17 7 8 7 10 13 14 12 11 18 19 12 20 17 21 22 23 15 24 16 25 16 26 27 1 1 7 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 6.3981 10.7282 9.8622 8.9962 4.666 3.8 3.8 5.5321 7.2641 4.666 8.1301 5.5321 2.9061 2.9061 2 2 8.9962 7.6626 6.8656 4.666 7.7316 8.5287 6.069 2.9132 2.9132 1.4643 1.4643 -1 -0.5 -1 0.5 -1 0.5 -0.5 -0.5 -0.5 1 -1 0.5 1.0347 -1.0347 0.5208 -0.5208 -0.5 -0.0251 -0.0251 1.62 -1.475 -1.475 0.81 1.6546 -1.6546 0.8329 -0.8329 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 7 8 10 13 14 15 7 8 7 10 13 14 12 12 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 253 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230204000000000000000000000000000000000003C4000000000000000B1F000001E04000000000C0885DE00B0C9F2081008A80324F24C0082D020610A300898393064980820E2E09191842008608000E8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-quinolylsulfanyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-quinolinylthio)propanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-quinolin-2-ylsulfanylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-quinolin-2-ylsulfanylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-quinolin-2-ylsulfanylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;3-(2-quinolylthio)propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H11NO2S.Na/c14-12(15)7-8-16-11-6-5-9-3-1-2-4-10(9)13-11;/h1-6H,7-8H2,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QGHAZJDXNSDCTG-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 C1=CC=C2C(=C1)C=CC(=N2)SCCC(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC(=N2)SCCC(=O)[O-].[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 0 0 0 0 0 0 0 2 -1