5281954 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 32 8 8 8 8 6 6 6 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 3 4 5 5 5 6 7 7 8 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 20 6 7 13 20 9 29 8 6 8 9 10 11 12 12 14 13 21 15 16 22 14 23 17 24 18 25 19 26 19 27 28 30 31 32 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 29 30 31 32 6.3981 2.868 4.6497 6.3981 5.532 5.532 7.2641 6.3981 4.6381 4.6381 8.1301 7.2641 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 2 4.6453 7.801 3.1963 7.5932 8.9962 8.9962 10.3991 10.3991 4.1164 2.3079 1.4619 1.6921 -0.9254 -0.9495 2.1092 2.0746 0.5746 -0.4254 -0.4254 1.0746 1.1093 -0.9601 -0.9254 0.5746 -0.4462 0.5954 -1.9254 -0.4254 -2.4254 -0.9254 -1.9254 -0.4529 -1.58 0.8846 0.9075 -2.2354 0.1946 -3.0454 -0.6154 -2.2354 2.4254 0.0852 -0.145 -0.991 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 9 10 11 11 13 15 16 17 18 6 7 6 8 9 10 12 12 14 13 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 397 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B90788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2-phenyl-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-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-5-oxidanyl-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-methoxy-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRZVHDLBAYNPCT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)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 2021.10.14 268.07355886 20 0 0 0 0 0 0 0 1 -1