Compound 312
  CheckMol                        TMF02:r0:m0
MF=C10H14N2O4 MW=226.23
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.0152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    2.4908   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.5666   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.5818   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0642    1.2867   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.4469    3.0810   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7961    2.5970   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.6662   -0.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    3.7066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1366    3.8365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -1.2749   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    5.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    6.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    7.6140   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    5.3593   -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
  4  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 10 01  0  1  0  0
M  END

2D Structure

487-90-1

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Chemical Name - 487-90-1
Mol Weight - 226.231
Smiles - NCc1c(CC(O)=O)c(CCC(O)=O)c[nH]1

Property Name	Property Value
Mol Name	487-90-1
Molweight	226.231
Monoisotopic Mass	226.095358
Clogp	-2.865
Clogs	-0.85
H Acceptors	6
H Donors	4
Total Surface Area	174.59
Relative Psa	0.46704
Polar Surface Area	116.41
Druglikeness	0.35389
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5625
Molecular Flexibility	0.67509
Molecular Complexity	0.70389
Fragments	1
Non H Atoms	16
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	7
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Acidic Oxygens	2
Smiles	NCc1c(CC(O)=O)c(CCC(O)=O)c[nH]1
InChIKey	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
InChI	QSHWIQZFGQKFMA-UHFFFAOYSA-N

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