Compound 84
  CheckMol                        TMF02:r0:m0
MF=C6H14N2O7 MW=226.19
 15 12  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -1.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.2796   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.5830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -3.8745   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.5711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -3.8626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -1.2559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -5.1541   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -3.8508   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.0592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -2.5474   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -4.9290   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -2.4645   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  1  11  -1
M  CHG  1  13  -1
M  CHG  1  14   1
M  CHG  1  15   1
M  END

2D Structure

Di Ammonium Citrate

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Chemical Name - Di Ammonium Citrate
Mol Weight - 190.107
Smiles - [O-]C(CC(CC([O-])=O)(C(O)=O)O)=O.[NH4+].[NH4+]

Property Name	Property Value
Mol Name	Di Ammonium Citrate
Molweight	190.107
Monoisotopic Mass	190.011355
Clogp	-6.2817
Clogs	0.071
H Acceptors	7
H Donors	2
Total Surface Area	132.44
Relative Psa	0.70885
Polar Surface Area	137.79
Druglikeness	1.0375
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecular Flexibility	0.9117
Molecular Complexity	0.58275
Fragments	3
Non H Atoms	13
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	5
Sp3 Atoms	7
Symmetric Atoms	4
Acidic Oxygens	3
Smiles	[O-]C(CC(CC([O-])=O)(C(O)=O)O)=O.[NH4+].[NH4+]
InChIKey	InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChI	YXVFQADLFFNVDS-UHFFFAOYSA-N

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