Compound 304
  CheckMol                        TMF02:r0:m0
MF=C10H11NO2 MW=177.20
 13 13  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    1.5118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    2.2677   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    2.2677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    1.5354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5629    1.5354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    2.3031   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.0472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8503    2.2913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.5708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.6850   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2676    0.0827   -0.0000 C   0 00  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
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11 01  0  1  0  0
  8 12 02  0  1  0  0
 11 13 02  0  1  0  0
 12 13 01  0  1  0  0
M  END

2D Structure

Acetoacetanilide

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Chemical Name - Acetoacetanilide
Mol Weight - 177.202
Smiles - CC(CC(Nc1ccccc1)=O)=O

Property Name	Property Value
Mol Name	Acetoacetanilide
Molweight	177.202
Monoisotopic Mass	177.078979
Clogp	1.2191
Clogs	-2.15
H Acceptors	3
H Donors	1
Total Surface Area	146.24
Relative Psa	0.2567
Polar Surface Area	46.17
Druglikeness	-5.1371
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.69231
Molecular Flexibility	0.46887
Molecular Complexity	0.51517
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	2
Amides	1
Smiles	CC(CC(Nc1ccccc1)=O)=O
InChIKey	InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChI	DYRDKSSFIWVSNM-UHFFFAOYSA-N

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