70631289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 11 22 11 5 6 13 14 7 8 11 15 16 9 17 10 18 12 19 12 20 21 1 1 2 1 1 1 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 20 21 22 5.135 3.135 1.403 1.403 1.403 2.269 0.5369 2.269 0.5369 2.269 2.269 1.403 1.1909 0.7924 2.481 2.8796 0 2.8059 0 2.8059 1.403 3.135 2.87 5.62 5.62 3.62 2.62 4.12 2.12 2.12 1.12 1.12 5.12 0.62 4.2026 3.5123 3.5374 4.2277 2.43 2.43 0.81 0.81 0 6.24 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 10 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000200000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D2080002000020000008880100008808203280111080600024800008880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;3-phenylpropanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;3-phenylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;3-phenylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;3-phenylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;3-phenylpropanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hydrocinnamic acid;iron InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2.Fe/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,10,11); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SJSXISBVAMUMMG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.003015 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H10FeO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.02 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCC(=O)O.[Fe] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCC(=O)O.[Fe] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.003015 12 0 0 0 0 0 0 0 2 -1