70594581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 30 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 10 22 10 6 7 10 14 8 9 15 16 17 11 18 12 19 13 20 13 21 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 5 6 7 10 14 3 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 3.903 0 4.769 5.635 3.903 3.903 3.0369 3.0369 4.769 4.769 3.0369 4.769 3.903 3.903 3.3469 2.5 2.7269 2.5 5.3059 2.5 5.3059 5.3059 0 2.655 5.5 4 4 3 4.5 2.5 2.5 4.5 1.5 1.5 1 4.62 5.0369 4.81 3.9631 2.81 2.81 1.19 1.19 5.81 3 8 8 8 8 8 8 5 6 6 8 9 11 12 7 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000200020000000000000000000000000000300000000000000000010000001A00200800000D00829800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid;zinc IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid;zinc IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid;zinc IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid;zinc IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid;zinc IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propionic acid;zinc InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9IO2.Zn/c1-6(9(11)12)7-2-4-8(10)5-3-7;/h2-6H,1H3,(H,11,12); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MWTKMQCLHDPXTE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.89387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9IO2Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)I)C(=O)O.[Zn] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)I)C(=O)O.[Zn] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.89387 13 1 0 1 0 0 0 0 2 -1