68820545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 6 6 6 6 6 6 6 6 6 1 1 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 23 9 22 9 5 6 9 13 7 8 14 15 16 10 17 11 18 12 19 12 20 21 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 22 23 5.135 2.269 3.135 1.403 1.403 0.5369 0.5369 2.269 2.269 0.5369 2.269 1.403 1.403 0.8469 0 0.2269 0 2.8059 0 2.8059 1.403 2.8059 6.135 2.465 5.12 3.62 3.62 2.62 4.12 2.12 2.12 4.12 1.12 1.12 0.62 4.24 4.6569 4.43 3.5831 2.43 2.43 0.81 0.81 0 5.43 2.465 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 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000200000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;hydroiodide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;hydroiodide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;hydroiodide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;hydroiodide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;hydroiodide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hydratropic acid;hydroiodide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2.HI/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PKRAOTXFPBSKKT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.98038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H11IO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)O.I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)O.I 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 2021.05.07 277.98038 12 1 0 1 0 0 0 0 2 -1