
 4-Methoxycinnamic acid

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.2945   -1.0836    0.2312 C   0  0  0  0  0
    2.5571    0.1296    0.3094 O   0  0  0  0  0
    3.2415    1.2862    0.0587 C   0  0  0  0  0
    2.4807    2.4511    0.1703 C   0  0  0  0  0
    3.0547    3.7059   -0.0583 C   0  0  0  0  0
    4.4029    3.8139   -0.4153 C   0  0  0  0  0
    5.1656    2.6433   -0.5108 C   0  0  0  0  0
    4.5892    1.3869   -0.2818 C   0  0  0  0  0
    5.0599    5.1089   -0.6372 C   0  0  0  0  0
    4.4596    6.1676   -1.2011 C   0  0  0  0  0
    5.2126    7.4127   -1.3946 C   0  0  0  0  0
    6.3618    7.6428   -1.0725 O   0  0  0  0  0
    4.4436    8.3250   -2.0096 O   0  0  0  0  0
    2.6115   -1.9056    0.4662 H   0  0  0  0  0
    4.1038   -1.1023    0.9686 H   0  0  0  0  0
    3.6775   -1.2479   -0.7814 H   0  0  0  0  0
    1.4306    2.3829    0.4449 H   0  0  0  0  0
    2.4337    4.5899    0.0601 H   0  0  0  0  0
    6.2204    2.6948   -0.7741 H   0  0  0  0  0
    5.2227    0.5118   -0.3773 H   0  0  0  0  0
    6.1045    5.1705   -0.3351 H   0  0  0  0  0
    3.4337    6.1545   -1.5458 H   0  0  0  0  0
    5.0308    9.1043   -2.0971 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  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
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
M  END

>  <Chemical Name>
4-Methoxycinnamic acid

>  <PubChem CID>
699414

>  <Formula>
C10H10O3

>  <Molecular Weight>
178.187000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

>  <InChI Key>
AFDXODALSZRGIH-QPJJXVBHSA-N

