2214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 11 12 12 12 5 12 8 22 10 6 7 10 6 8 13 9 14 9 15 11 16 17 18 19 20 21 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 4.269 2.5369 6.8671 5.135 4.269 5.135 4.269 3.403 3.403 6.001 6.001 5.135 5.672 4.269 2.866 5.381 6.001 6.621 5.445 5.672 4.825 2 1.75 0.75 -0.75 -0.75 0.75 0.25 -1.25 0.25 -0.75 -1.25 -2.25 2.25 0.56 -1.87 -1.06 -2.25 -2.87 -2.25 1.7131 2.56 2.7869 0.44 8 8 8 8 8 8 4 4 5 5 7 8 6 7 6 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C048098023206800006008802A05200000208002420000888010688C80D263286351A80712324C0110BB9878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxy-3-methoxy-phenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-oxidanyl-phenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxy-3-methoxy-phenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFYRUELUNQRZTB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.062994177 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H10O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C(C=C1)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C(C=C1)O)OC 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 2021.10.14 166.062994177 12 0 0 0 0 0 0 0 1 -1