70550001 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 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 18 18 19 20 17 38 17 18 19 39 19 20 6 10 11 21 7 22 23 12 13 9 14 15 16 17 24 25 26 27 28 29 30 14 31 15 32 33 34 35 36 37 20 40 41 42 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 9 8 16 17 24 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 32 33 34 35 36 37 38 39 40 41 42 7.9324 8.7984 1.3987 1.8987 6.2003 7.0663 7.0663 7.0663 7.0663 6.2003 5.3343 6.2003 7.9324 6.2003 7.9324 6.2003 7.9324 0.5897 2.2077 0.8987 6.2003 7.2784 7.6769 7.0663 5.5803 6.2003 6.8203 5.6443 4.7973 5.0243 5.6634 8.4693 5.6634 8.4693 6.5103 5.6634 5.8903 8.4693 1.3987 0 2.7973 0.5342 7.62 6.12 3.2548 4.7936 1.62 2.12 3.12 5.12 6.12 0.62 2.12 3.62 3.62 4.62 4.62 6.62 6.62 3.8426 3.8426 4.7936 2.24 1.5374 2.2277 6.74 0.62 0 0.62 2.6569 2.43 1.5831 3.31 3.31 4.93 4.93 7.1569 6.93 6.0831 7.93 2.6348 3.651 3.651 5.2952 8 8 8 8 8 8 8 8 3 8 8 8 3 3 4 4 7 7 8 8 9 12 13 18 18 19 19 20 12 13 14 15 16 14 15 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030000000000000000001C000001E00100800000D00C19A043F9896C99200A80230F76C0002802DB112A009C981183088886832801D109060002CD00308882788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 imidazole;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1<I>H</I>-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 glyoxaline;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18O2.C3H4N2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2-5-3-4-1/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-3H,(H,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBJUGBMSSBDOOM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CN=CN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CN=CN1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.168127949 20 1 0 1 0 0 0 0 2 -1