70387155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 14 14 10 25 10 15 29 15 6 7 10 16 8 9 17 18 19 11 20 12 21 13 22 13 23 24 15 26 27 28 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 6 7 10 16 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 24 25 26 27 28 29 7.0749 7.9409 2.269 1.403 6.2089 6.2089 5.3429 7.0749 5.3429 7.0749 7.0749 5.3429 6.2089 0.5369 1.403 6.2089 5.6529 4.8059 5.0329 7.6118 4.8059 7.6118 4.8059 6.2089 7.6118 0.8469 0 0.2269 2.8059 5.12 3.62 3.1965 1.6965 3.62 2.62 4.12 2.12 2.12 4.12 1.12 1.12 0.62 3.1965 2.6965 4.24 4.6569 4.43 3.5831 2.43 2.43 0.81 0.81 0 5.43 3.7335 3.5065 2.6596 2.8865 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 2021.05.07 168 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;2-phenylpropanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;2-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;2-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;2-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethanoic acid;2-phenylpropanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;hydratropic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H10O2.C2H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2(3)4/h2-7H,1H3,(H,10,11);1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJCZCTYNRNFPQY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)O.CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)O.CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.08920892 15 1 0 1 0 0 0 0 2 -1