
 CID 40428795

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.2639    1.1157    0.1921 C   0  0  0  0  0
    0.1208    1.2893    0.1145 C   0  0  0  0  0
    0.9669    0.1979   -0.1433 C   0  0  0  0  0
    0.3899   -1.0745   -0.2897 C   0  0  0  0  0
   -0.9897   -1.2358   -0.2059 C   0  0  0  0  0
   -1.8237   -0.1504    0.0311 C   0  0  0  0  0
   -1.4871   -2.4956   -0.3581 O   0  0  0  0  0
    2.4714    0.3343   -0.1747 C   0  0  0  0  0
    2.9719    1.6988   -0.7430 C   0  0  0  0  0
    2.9982    1.8482   -1.9831 O   0  0  0  0  0
    3.3875    2.4325    0.2195 O   0  0  0  0  0
    3.0125    0.1876    1.2361 N   0  0  0  0  0
    3.1598    1.1955    1.4836 H   0  0  0  0  0
    2.3646   -0.2476    1.8890 H   0  0  0  0  0
    3.9477   -0.2180    1.2295 H   0  0  0  0  0
   -1.9055    1.9756    0.3724 H   0  0  0  0  0
    0.5247    2.2945    0.2420 H   0  0  0  0  0
    1.0063   -1.9497   -0.4835 H   0  0  0  0  0
   -2.9011   -0.2673    0.0928 H   0  0  0  0  0
   -2.4572   -2.4425   -0.3937 H   0  0  0  0  0
    2.9245   -0.4776   -0.7553 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
M  CHG  2  11  -1  12   1
M  END

>  <Chemical Name>
CID 40428795

>  <PubChem CID>
40428795

>  <Formula>
C8H9NO3

>  <Molecular Weight>
167.164000

>  <IUPAC Name>
(2S)-2-azaniumyl-2-(3-hydroxyphenyl)acetate

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC(=C1)O)C(C(=O)[O-])[NH3+]

>  <Isomeric SMILES>
C1=CC(=CC(=C1)O)[C@@H](C(=O)[O-])[NH3+]

>  <InChI Std. ID>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1

>  <InChI Key>
DQLYTFPAEVJTFM-ZETCQYMHSA-N

