16760658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 3 -1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 3 6 16 11 11 6 7 11 8 9 12 10 13 10 14 15 7 1 1 1 2 1 2 1 2 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 5.135 2.5369 5.135 3.403 4.269 3.403 5.135 3.403 5.135 4.269 4.269 5.672 2.866 5.672 4.269 2 2.25 -0.25 1.25 1.25 -0.25 -0.75 -0.75 -1.75 -1.75 -2.25 0.75 -0.44 -2.06 -2.06 -2.87 -0.56 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 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 0000037180603020000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D208000200002420000888010608C808273682151280714025E01108998788C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-hydroxybenzoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-hydroxybenzoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-hydroxybenzoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-oxidanylbenzoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;salicylate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ABBQHOQBGMUPJH-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 160.013638 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C7H5NaO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 160.102569 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C(=C1)C(=O)[O-])O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C(=C1)C(=O)[O-])O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 60.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 160.013638 11 0 0 0 0 0 0 0 2 4