
 3-(4-ethynylphenyl)propanoic acid

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.2868   -0.2663    0.3617 C   0  0  0  0  0
    1.4710   -0.2017    0.1800 C   0  0  0  0  0
    2.8832   -0.1259   -0.0436 C   0  0  0  0  0
    3.4772    1.0962   -0.3625 C   0  0  0  0  0
    4.8539    1.1684   -0.5921 C   0  0  0  0  0
    5.6491    0.0174   -0.5092 C   0  0  0  0  0
    5.0472   -1.2035   -0.1772 C   0  0  0  0  0
    3.6702   -1.2747    0.0517 C   0  0  0  0  0
    7.1358    0.0968   -0.7537 C   0  0  0  0  0
    7.9034    0.4299    0.5222 C   0  0  0  0  0
    9.3783    0.5168    0.2517 C   0  0  0  0  0
    9.9479    0.3635   -0.8148 O   0  0  0  0  0
   10.0794    0.8020    1.3666 O   0  0  0  0  0
   -0.7655   -0.3244    0.5197 H   0  0  0  0  0
    2.8736    1.9974   -0.4380 H   0  0  0  0  0
    5.2998    2.1286   -0.8422 H   0  0  0  0  0
    5.6444   -2.1094   -0.1004 H   0  0  0  0  0
    3.2174   -2.2313    0.3012 H   0  0  0  0  0
    7.3360    0.8490   -1.5281 H   0  0  0  0  0
    7.4886   -0.8547   -1.1728 H   0  0  0  0  0
    7.7361   -0.3454    1.2785 H   0  0  0  0  0
    7.5708    1.3929    0.9261 H   0  0  0  0  0
   11.0111    0.8328    1.0631 H   0  0  0  0  0
  1  2  3  0  0  0
  1 14  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 15  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  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>
3-(4-ethynylphenyl)propanoic acid

>  <PubChem CID>
54757519

>  <Formula>
C11H10O2

>  <Molecular Weight>
174.199000

>  <IUPAC Name>
3-(4-ethynylphenyl)propanoic acid

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C#CC1=CC=C(C=C1)CCC(=O)O

>  <Isomeric SMILES>
C#CC1=CC=C(C=C1)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C11H10O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h1,3-6H,7-8H2,(H,12,13)

>  <InChI Key>
BSEGSZWCQJVFRK-UHFFFAOYSA-N

