7469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 18 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1 1 2 2 1 1 1 1 2 1 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 2.866 2 2.866 3.732 2 2.866 3.732 2 2.866 3.732 4.269 1.4631 4.269 1.4631 4.042 4.269 3.422 2.3291 -2.095 2.405 0.905 0.405 0.405 1.905 -0.595 -0.595 -1.095 2.405 0.715 0.715 -0.905 -0.905 1.8681 2.715 2.9419 -2.405 8 8 8 8 8 8 3 3 4 5 7 8 4 5 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003206800002008802A05200000200002420000888010608C808263282151280710024C01108998788CC80CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-hydroxyphenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TXFPEBPIARQUIG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.052429494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.052429494 10 0 0 0 0 0 0 0 1 -1