3083581 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 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 2 2 3 3 4 5 5 5 6 7 7 7 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 6 12 9 16 8 25 11 6 8 11 10 8 9 14 10 17 13 13 15 18 19 20 21 22 23 24 26 27 28 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 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 23 24 25 26 27 28 5.492 2 3.732 5.4804 4.5981 4.5981 2.866 3.732 2.866 3.732 5.492 6.3981 6.3981 2 7.2622 2 3.732 6.9338 2.31 1.4631 1.69 6.9501 7.7979 7.5742 3.1951 1.38 2 2.62 -1.1897 -1.155 1.845 1.8796 0.345 -0.655 0.345 0.845 -0.655 -1.155 0.8797 -0.6758 0.3658 0.845 -1.1792 -2.155 -1.775 0.6779 1.3819 1.155 0.3081 -1.7149 -1.4912 -0.6434 2.155 -2.155 -2.775 -2.155 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 7 9 11 12 6 12 6 8 11 10 8 9 10 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 323 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C048098023206800006008802A05200000208002420000088010608C80C273686351A827960A5E01508B90788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2,6-dimethyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2,6-dimethyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-2,6-dimethyl-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2,6-dimethyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RGTSAUBIQAKKLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.07355886 16 0 0 0 0 0 0 0 1 -1