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            当前地位: 新太阳城网址 » 材料 » 化学物质数据库 » CBMicro_044552,Oprea1_084214,ZINC00449231,BIM-0044751.P001, (6-ethyl-4

            CBMicro_044552,Oprea1_084214,ZINC00449231,BIM-0044751.P001, (6-ethyl-4

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            太阳城集团网址大全:CBMicro_044552,Oprea1_084214,ZINC00449231,BIM-0044751.P001, (6-ethyl-4-methyl-2-oxochromen-7-yl) propanoate,Canonical SMILES: CCC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OC(=O)CC,InChI: InChI=1/C15H16O4/c1-4-10-7-11-9(3)6-15(17)19-13(11)8-12(10)18-14(16)5-2/,h6-8
            [Synonyms]
            CBMicro_044552
            Oprea1_084214
            ZINC00449231
            BIM-0044751.P001

            [Structure]
            CBMicro_044552,Oprea1_084214,ZINC00449231,BIM-0044751.P001, (6-ethyl-4

            [ Properties Computed from Structure]
            Molecular Weight260.28514 [g/mol]
            Molecular FormulaC15H16O4
            XLogP2.9
            H-Bond Donor0
            H-Bond Acceptor4
            Rotatable Bond Count4
            Exact Mass260.104859
            MonoIsotopic Mass260.104859
            Topological Polar Surface Area52.6
            Heavy Atom Count19
            Formal Charge0
            Complexity399
            Isotope Atom Count0
            Defined Atom StereoCenter Count0
            Undefined Atom StereoCenter Count0
            Defined Bond StereoCenter Count0
            Undefined Bond StereoCenter Count0
            Covalently-Bonded Unit Count1

            [ Descriptors Computed from Structure]
            IUPAC Name: (6-ethyl-4-methyl-2-oxochromen-7-yl) propanoate
            Canonical SMILES: CCC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OC(=O)CC
            InChI: InChI=1/C15H16O4/c1-4-10-7-11-9(3)6-15(17)19-13(11)8-12(10)18-14(16)5-2/
            h6-8H,4-5H2,1-3H3

             
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