517055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 11 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 2 10 10 5 6 10 7 11 8 12 9 13 9 14 15 7 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.732 3.732 2 2.866 2 3.732 2 3.732 2.866 2.866 1.4631 4.269 1.4631 4.269 2.866 2.25 1.25 1.25 -0.25 -0.75 -0.75 -1.75 -1.75 -2.25 0.75 -0.44 -0.44 -2.06 -2.06 -2.87 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180603020000000000000000000000000000000000000300000000000000000010000001A00000000000C00809800300880000000880220D208000200002400000888010008C808263280151080310024C00108898788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;benzoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;benzoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;benzoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;benzoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;benzoate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WXMKPNITSTVMEF-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 144.018724 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C7H5NaO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 144.103169 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C=C1)C(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C=C1)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 40.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 144.018724 10 0 0 0 0 0 0 0 2 1