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Compound 52
  CheckMol                        TMF02:r0:m0
MF=C14H18N2O5 MW=294.31
 21 21  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -2.2261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.2261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.4683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -1.4683   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.7180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.2024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4640   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9667   -3.6944   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -1.4446   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -5.9560   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2433   -3.7062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2810    0.0710   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -2.1787   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -6.6901   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5339   -4.4403   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8979   -1.4209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -5.9323   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2122   -2.1550   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    0.0947   -0.0000 O   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
  3  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 02  0  1  0  0
  9 13 01  0  1  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16 01  0  1  0  0
 13 17 02  0  1  0  0
 15 18  1  0  0  0  0
 16 19 02  0  1  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 19 01  0  1  0  0
M  END

Aspartame

₹ 0.00 0.00

Chemical Name - Aspartame
Mol Weight - 294.306
Smiles - COC(C(Cc1ccccc1)NC(C(CC(O)=O)N)=O)=O

Property Name	Property Value
Mol Name	Aspartame
Molweight	294.306
Monoisotopic Mass	294.121573
Clogp	-2.5002
Clogs	-1.559
H Acceptors	7
H Donors	3
Total Surface Area	227.62
Relative Psa	0.39078
Polar Surface Area	118.72
Druglikeness	-1.4751
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.60931
Molecular Complexity	0.66888
Fragments	1
Non H Atoms	21
Non Ch Atoms	7
Electronegative Atoms	7
Stereo Centers	2
Rotatable Bonds	8
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	8
Symmetric Atoms	2
Amides	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	COC(C(Cc1ccccc1)NC(C(CC(O)=O)N)=O)=O
InChIKey	InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
InChI	IAOZJIPTCAWIRG-UHFFFAOYSA-N

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Aspartame