
 alpha-cyano-4-hydroxycinnamic acid

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.3450    1.2606   -0.0666 C   0  0  0  0  0
    1.0403    1.1761    0.0824 C   0  0  0  0  0
    1.6532   -0.0702    0.1380 C   0  0  0  0  0
    0.9031   -1.2389    0.0526 C   0  0  0  0  0
   -0.4838   -1.1558   -0.0971 C   0  0  0  0  0
   -1.1117    0.0939   -0.1611 C   0  0  0  0  0
   -2.5633    0.1815   -0.3363 C   0  0  0  0  0
   -3.4576    0.2378    0.6696 C   0  0  0  0  0
   -3.0914    0.2102    2.0430 C   0  0  0  0  0
   -2.7770    0.1823    3.1612 N   0  0  0  0  0
   -4.8813    0.3319    0.2854 C   0  0  0  0  0
   -5.3220    0.3476   -0.8517 O   0  0  0  0  0
   -5.7111    0.4056    1.3391 O   0  0  0  0  0
    3.0090   -0.1039    0.2748 O   0  0  0  0  0
   -0.8127    2.2412   -0.1121 H   0  0  0  0  0
    1.6397    2.0795    0.1536 H   0  0  0  0  0
    1.3753   -2.2152    0.0979 H   0  0  0  0  0
   -1.0650   -2.0724   -0.1672 H   0  0  0  0  0
   -2.8862    0.2043   -1.3763 H   0  0  0  0  0
   -6.6086    0.4666    0.9477 H   0  0  0  0  0
    3.2954   -1.0310    0.3145 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  3  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 20  1  0  0  0
 14 21  1  0  0  0
M  END

>  <Chemical Name>
alpha-cyano-4-hydroxycinnamic acid

>  <PubChem CID>
5328791

>  <Formula>
C10H7NO3

>  <Molecular Weight>
189.170000

>  <IUPAC Name>
(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1C=C(C#N)C(=O)O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

>  <InChI Key>
AFVLVVWMAFSXCK-VMPITWQZSA-N

