小分子和化合物库

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6 项目

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  1. 乙酸镁,四水
    CAS号 : 16674-78-5        Compound CID : 134717
    分子式: C4H6MgO4•4H2O        分子量: 214.45
    IUPAC Name: magnesium;diacetate;tetrahydrate
    SMILES: CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]
    InChIKey: XKPKPGCRSHFTKM-UHFFFAOYSA-L
    InChI: InChI=1S/2C2H4O2.Mg.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2
  2. 乙酸钾
    CAS号 : 127-08-2        Compound CID : 517044
    分子式: CH3COOK        分子量: 98.14
    IUPAC Name: potassium;acetate
    SMILES: CC(=O)[O-].[K+]
    InChIKey: SCVFZCLFOSHCOH-UHFFFAOYSA-M
    InChI: InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
  3. 异硫氰酸胍
    CAS号 : 593-84-0        Compound CID : 65046
    分子式: C2H6N4S        分子量: 118.16
    IUPAC Name: guanidine;thiocyanic acid
    SMILES: C(#N)S.C(=N)(N)N
    InChIKey: ZJYYHGLJYGJLLN-UHFFFAOYSA-N
    InChI: InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H
  4. 甘油
    CAS号 : 56-81-5        Compound CID : 753
    分子式: C3H8O3        分子量: 92.09
    IUPAC Name: propane-1,2,3-triol
    SMILES: C(C(CO)O)O
    InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
    InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
  5. 十六烷基三甲基溴化铵
    CAS号 : 57-09-0        Compound CID : 5974
    分子式: C19H42BrN        分子量: 364.45
    IUPAC Name: hexadecyl(trimethyl)azanium;bromide
    SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
    InChIKey: LZZYPRNAOMGNLH-UHFFFAOYSA-M
    InChI: InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
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