67788054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 11 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 2 2 1 1 1 3 6 6 6 7 7 8 8 9 9 10 10 11 12 3 4 5 8 7 17 18 9 10 11 12 11 15 12 16 13 14 1 1 2 1 1 1 1 2 1 2 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 3.366 0 4.232 3.366 2.5 4.232 4.232 4.232 5.0981 3.366 5.0981 3.366 5.635 2.8291 5.635 2.8291 4.769 3.6951 1 2.655 1.5 0 1.5 5.5 4.5 2.5 4 4 3 3 2.69 2.69 4.31 4.31 5.81 5.81 8 8 8 8 8 8 7 7 8 8 9 10 9 10 11 12 11 12 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623020400000000000000000000000000000000000300000000000000000010000001E0010000000080C81900030C680400000800024424020820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)10-11(8)9;/h1-4H,7H2,(H,8,9);/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVRWDVAOFZUNRU-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.99660851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H6NNaO3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N)OS(=O)[O-].[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N)OS(=O)[O-].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.99660851 12 0 0 0 0 0 0 0 2 -1