Chem Diethylacetamidomalonate Dsrpl

Compound 288
  CheckMol                        TMF02:r0:m0
MF=C9H13NO5 MW=215.21
 15 14  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.0354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    2.2799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    3.0359   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    2.2917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5480   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    2.2917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    0.8033   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.0477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    2.3035   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    4.5598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139    3.0596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    5.3276   -0.0000 C   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
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   3  -1
M  CHG  1   9  -1
M  END

Diethylacetamidomalonate

₹ 0.00 0.00

Chemical Name - Diethylacetamidomalonate
Mol Weight - 215.204
Smiles - CCC(CC)C(NC(C([O-])=O)C([O-])=O)=O

Property Name	Property Value
Mol Name	Diethylacetamidomalonate
Molweight	215.204
Monoisotopic Mass	215.079374
Clogp	-4.7029
Clogs	-1.049
H Acceptors	6
H Donors	1
Total Surface Area	170.31
Relative Psa	0.46468
Polar Surface Area	109.36
Druglikeness	4.804
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53333
Molecular Flexibility	0.6535
Molecular Complexity	0.56446
Fragments	1
Non H Atoms	15
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	6
Sp3 Atoms	8
Symmetric Atoms	5
Amides	1
Acidic Oxygens	2
Smiles	CCC(CC)C(NC(C([O-])=O)C([O-])=O)=O
InChIKey	InChI=1S/C9H15NO5/c1-3-5(4-2)7(11)10-6(8(12)13)9(14)15/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-2
InChI	JJVPSBMKPFLOJL-UHFFFAOYSA-L

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Diethylacetamidomalonate