70631302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 19 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 18 1 1 2 1 2 1 1 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 16 17 18 19 5.135 2.269 3.135 1.403 1.403 0.5369 2.269 0.5369 2.269 1.403 2.269 1.1909 0.7924 0 2.8059 0 2.8059 1.403 2.8059 2.465 5.12 3.62 2.62 3.62 2.12 2.12 1.12 1.12 0.62 4.12 4.2026 3.5123 2.43 2.43 0.81 0.81 0 5.43 8 8 8 8 8 8 4 4 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 114 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703000000000200000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 iron;2-phenylacetic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 iron;2-phenylacetic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 iron;2-phenylacetic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 iron;2-phenylethanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 iron;2-phenylacetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H8O2.Fe/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10); InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 GBPXXJYDOWOCIV-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 191.987367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H8FeO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 191.99292 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C=C1)CC(=O)O.[Fe] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC=C(C=C1)CC(=O)O.[Fe] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 191.987367 11 0 0 0 0 0 0 0 2 1