57135083 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 8 8 8 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 2 3 4 4 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 13 16 10 30 8 17 31 17 7 8 18 19 10 20 21 9 11 12 22 23 14 24 15 25 14 15 26 27 17 28 29 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 3.732 5.4641 2.866 2 3.732 4.5981 4.5981 3.732 3.732 5.4641 2.866 4.5981 3.732 2.866 4.5981 2.866 2.866 4.8101 5.2087 4.386 3.9875 5.6762 6.0747 2.3291 5.135 2.3291 5.135 2.654 2.2554 6.001 2 -2.345 4.655 2.155 -4.345 -4.345 2.155 3.155 1.655 0.655 3.655 0.155 0.155 -1.345 -0.845 -0.845 -2.845 -3.845 1.5724 2.2627 3.7376 3.0473 3.0724 3.7627 0.465 0.465 -1.155 -1.155 -2.2624 -2.9527 4.965 -4.965 8 8 8 8 8 8 9 9 11 12 13 13 11 12 14 15 14 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802300E800006008802A0D208020208002420000888014608C80D363284351E827920A4C0110BA9878ACCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxy-1-oxobutyl)phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-oxidanylbutanoyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O5/c13-7-1-2-11(14)9-3-5-10(6-4-9)17-8-12(15)16/h3-6,13H,1-2,7-8H2,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JPVKYAUGLNUTMX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=O)CCCO)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=O)CCCO)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 0 0 0 0 0 0 0 1 -1