21474 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 16 17 17 17 15 17 15 5 8 9 9 12 6 7 18 10 11 19 20 21 12 15 22 13 23 14 24 25 16 26 16 27 28 29 30 31 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 5 3 6 7 18 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 3.3014 2.1424 3.732 5.3147 2.866 2.866 2 3.8366 4.6456 2 3.732 4.8147 2 3.732 3.0934 2.866 2.5582 2.866 2.31 1.4631 1.69 4.7745 1.4631 4.269 5.0669 1.4631 4.269 2.866 2.9731 2.0974 2.1433 2.7363 1.4492 0.0945 0.4309 -0.4055 -1.4055 0.0945 1.0891 -0.3122 -1.9055 -1.9055 1.297 -2.9055 -2.9055 1.7582 -3.4055 3.4055 0.2145 0.6315 0.4045 -0.4424 -0.9187 -1.5955 -1.5955 1.8634 -3.2155 -3.2155 -4.0255 3.8662 3.8203 2.9447 8 8 8 8 3 8 8 8 8 8 8 8 3 3 4 4 5 6 6 8 10 11 13 14 8 9 9 12 7 10 11 12 13 14 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300000000000000000000000000000016000000030000000000000000001C000001E00000000000C28C19E063F98970C1400A80334F76C0482802D3712A009D801B87CC88A6C2AC0B9399520886A8002D8A8E71080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(1-phenylethyl)imidazole-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylethyl)-4-imidazolecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(1-phenylethyl)imidazole-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(1-phenylethyl)imidazole-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(1-phenylethyl)imidazole-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-phenylethyl)imidazole-4-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHFZEKYDSVTYLL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.105527694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.105527694 17 1 0 1 0 0 0 0 1 -1