10867682 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 15 16 16 16 10 14 11 16 14 5 7 8 6 9 10 17 12 18 13 19 14 20 15 12 13 21 22 23 24 25 26 27 28 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 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 23 24 25 26 27 28 3.732 3.732 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 4.5981 2.866 4.5981 2 4.5981 2.3291 5.135 2.3291 5.135 5.135 2.3291 1.69 1.4631 2.31 4.9081 5.135 4.2881 -3.25 2.75 -3.25 -0.25 -1.25 -1.75 0.25 0.25 -1.75 -2.75 1.75 1.25 1.25 -2.75 -3.25 3.25 -1.44 -0.06 -0.06 -1.44 1.56 1.56 -2.7131 -3.56 -3.7869 2.7131 3.56 3.7869 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 8 9 11 11 10 14 7 8 6 9 10 12 13 14 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 333 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methyl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methyl-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methylpyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methylpyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methyl-pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-methoxyphenyl)-6-methyl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12O3/c1-9-7-11(8-13(14)16-9)10-3-5-12(15-2)6-4-10/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IHYWEPMPNIFKLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=O)O1)C2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=O)O1)C2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.078644241 16 0 0 0 0 0 0 0 1 -1