70547446 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 30 31 11 8 8 6 6 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 1 2 -1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 15 16 16 16 2 12 12 5 9 12 17 6 7 10 18 11 19 10 11 13 20 21 22 23 24 14 25 15 16 26 27 28 29 30 31 7 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 9 12 17 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 30 31 5.4641 4.5981 5.4641 3.732 3.732 4.5981 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 2.866 2 3.732 5.135 2.3291 3.176 2.3291 2.556 5.135 2.3291 4.269 2.246 2.866 3.486 2.31 1.4631 1.69 3.75 3.25 1.75 1.75 0.75 0.25 0.25 -1.25 2.25 -0.75 -0.75 2.25 -2.25 -2.75 -3.75 -2.25 2.37 0.56 0.56 2.7869 2.56 1.7131 -1.06 -1.06 -2.56 -3.75 -4.37 -3.75 -1.7131 -1.94 -2.7869 3 8 8 8 8 8 8 4 5 5 6 7 8 8 9 6 7 10 11 10 11 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 249 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703020000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;2-[4-(2-methylprop-1-enyl)phenyl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-8,10H,1-3H3,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRIDMVADAGTCCH-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09697400 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H15NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09697400 16 1 0 1 0 0 0 0 2 -1