19188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 4 7 11 19 11 5 6 8 12 9 13 11 14 15 10 16 10 17 18 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.866 4.5981 2.866 2.866 3.732 2 3.732 3.732 2 2.866 3.732 4.269 1.4631 3.9441 4.3426 4.269 1.4631 2.866 4.5981 0.19 2.19 2.19 -0.81 -1.31 -1.31 0.69 -2.31 -2.31 -2.81 1.69 -1 -1 0.1074 0.7977 -2.62 -2.62 -3.43 2.81 8 8 8 8 8 8 4 4 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000804A09002300E80000600880020D208020208002020000888004608880D262284311E823820A4C0110BA8078040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LCPDWSOZIOUXRV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.047344113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.047344113 11 0 0 0 0 0 0 0 1 -1