Chem Isonipecotic Acid Ethyl Ester

Compound 52
  CheckMol                        TMF02:r0:m0
MF=C8H15NO2 MW=157.21
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.7561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.0236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    2.2683   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    0.7797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    3.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    4.5365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    5.2926   -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
  3  5  1  0  0  0  0
  4  6  1  0  1  0  0
  4  7  1  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  1  0  0
  7 10  1  0  1  0  0
  9 11  1  0  1  0  0
 10 11  1  0  1  0  0
M  END

Isonipecotic Acid Ethyl Ester

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Chemical Name - Isonipecotic Acid Ethyl Ester
Mol Weight - 157.212
Smiles - CCOC(C1CCNCC1)=O

Property Name	Property Value
Mol Name	Isonipecotic Acid Ethyl Ester
Molweight	157.212
Monoisotopic Mass	157.110279
Clogp	0.5717
Clogs	-1.188
H Acceptors	3
H Donors	1
Total Surface Area	132.77
Relative Psa	0.25985
Polar Surface Area	38.33
Druglikeness	-2.9217
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.72727
Molecular Flexibility	0.5393
Molecular Complexity	0.57807
Fragments	1
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Sp3 Atoms	9
Symmetric Atoms	2
Smiles	CCOC(C1CCNCC1)=O
InChIKey	InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
InChI	RUJPPJYDHHAEEK-UHFFFAOYSA-N

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Isonipecotic Acid Ethyl Ester