
 nicotinic acid

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.7787    1.1659    0.0434 C   0  0  0  0  0
    0.6102    1.2760    0.0044 C   0  0  0  0  0
    1.3869    0.1165   -0.0387 C   0  0  0  0  0
    0.7325   -1.1080   -0.0409 C   0  0  0  0  0
   -0.6172   -1.2427   -0.0035 N   0  0  0  0  0
   -1.3402   -0.1019    0.0378 C   0  0  0  0  0
    2.8599    0.1291   -0.0819 C   0  0  0  0  0
    3.5799   -0.8506   -0.1203 O   0  0  0  0  0
    3.3685    1.3740   -0.0751 O   0  0  0  0  0
   -1.4083    2.0485    0.0774 H   0  0  0  0  0
    1.0733    2.2588    0.0079 H   0  0  0  0  0
    1.2835   -2.0451   -0.0735 H   0  0  0  0  0
   -2.4179   -0.2377    0.0672 H   0  0  0  0  0
    4.3390    1.2355   -0.1061 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
M  END

>  <Chemical Name>
nicotinic acid

>  <PubChem CID>
938

>  <Formula>
C6H5NO2

>  <Molecular Weight>
123.111000

>  <IUPAC Name>
pyridine-3-carboxylic acid

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CN=C1)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CN=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

>  <InChI Key>
PVNIIMVLHYAWGP-UHFFFAOYSA-N

