
 6-(pentylamino)nicotinic acid

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.9006    0.1332   -0.0567 C   0  0  0  0  0
    2.4188    0.0930    0.0162 C   0  0  0  0  0
    3.0163    1.4999    0.0268 C   0  0  0  0  0
    4.5451    1.4576    0.0696 C   0  0  0  0  0
    5.1366    2.8668    0.1630 C   0  0  0  0  0
    6.5955    2.8271    0.2347 N   0  0  0  0  0
    7.2763    2.6517   -0.9647 C   0  0  0  0  0
    8.1265    1.6075   -1.0037 N   0  0  0  0  0
    8.8383    1.4147   -2.1447 C   0  0  0  0  0
    8.7478    2.2320   -3.2607 C   0  0  0  0  0
    7.8756    3.3160   -3.1984 C   0  0  0  0  0
    7.1329    3.5264   -2.0363 C   0  0  0  0  0
    9.5392    1.9983   -4.4817 C   0  0  0  0  0
    9.5842    2.7357   -5.4492 O   0  0  0  0  0
   10.2214    0.8412   -4.4476 O   0  0  0  0  0
    0.4935   -0.8828   -0.0482 H   0  0  0  0  0
    0.5655    0.6255   -0.9751 H   0  0  0  0  0
    0.4802    0.6747    0.7967 H   0  0  0  0  0
    2.8057   -0.4716   -0.8400 H   0  0  0  0  0
    2.7205   -0.4447    0.9227 H   0  0  0  0  0
    2.6374    2.0503    0.8967 H   0  0  0  0  0
    2.6914    2.0458   -0.8674 H   0  0  0  0  0
    4.9218    0.9477   -0.8254 H   0  0  0  0  0
    4.8742    0.8652    0.9326 H   0  0  0  0  0
    4.7773    3.3407    1.0841 H   0  0  0  0  0
    4.7802    3.4941   -0.6621 H   0  0  0  0  0
    6.9265    2.0730    0.8365 H   0  0  0  0  0
    9.5047    0.5573   -2.1179 H   0  0  0  0  0
    7.7782    3.9988   -4.0382 H   0  0  0  0  0
    6.4741    4.3857   -1.9652 H   0  0  0  0  0
   10.6770    0.8070   -5.3155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
6-(pentylamino)nicotinic acid

>  <PubChem CID>
28400406

>  <Formula>
C11H16N2O2

>  <Molecular Weight>
208.261000

>  <IUPAC Name>
6-(pentylamino)pyridine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCNC1=NC=C(C=C1)C(=O)O

>  <Isomeric SMILES>
CCCCCNC1=NC=C(C=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H16N2O2/c1-2-3-4-7-12-10-6-5-9(8-13-10)11(14)15/h5-6,8H,2-4,7H2,1H3,(H,12,13)(H,14,15)

>  <InChI Key>
QICPWPPBMOIEAC-UHFFFAOYSA-N

