15225573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 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 10 10 11 11 12 9 21 9 5 6 9 13 7 8 14 15 16 10 17 11 18 12 19 12 20 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 4 5 6 9 13 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 2.866 3.732 4.5981 2.866 2.866 2 2 3.732 3.732 2 3.732 2.866 2.866 2.31 1.4631 1.69 1.4631 4.269 1.4631 4.269 4.269 -2.905 2.595 1.095 1.095 0.095 1.595 -0.405 -0.405 1.595 -1.405 -1.405 -1.905 1.715 2.1319 1.905 1.0581 -0.095 -0.095 -1.715 -1.715 2.905 3 8 8 8 8 8 8 4 5 5 7 8 10 11 6 7 8 10 11 12 12 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 00000371C0703000000200000000000000000000000000000000300000000000000000010000001A00200800000D00829800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-iodophenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9IO2/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 RMPXUPUAZGKDBN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.96473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9IO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)I)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)I)C(=O)O 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 2021.05.07 275.96473 12 1 0 1 0 0 0 0 1 -1