
 Coumarin-3-carboxylic acid

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4232   -0.7318   -0.0148 C   0  0  0  0  0
   -2.4505    0.6647    0.0102 C   0  0  0  0  0
   -1.2571    1.3841    0.0118 C   0  0  0  0  0
   -0.0500    0.6907   -0.0122 C   0  0  0  0  0
   -0.0034   -0.6979   -0.0370 C   0  0  0  0  0
   -1.2022   -1.4136   -0.0377 C   0  0  0  0  0
    1.2931   -1.3543   -0.0488 C   0  0  0  0  0
    2.4286   -0.6341   -0.0644 C   0  0  0  0  0
    2.3927    0.8462   -0.0761 C   0  0  0  0  0
    3.4003    1.5384   -0.1595 O   0  0  0  0  0
    1.1349    1.4460   -0.0167 O   0  0  0  0  0
    3.7254   -1.3385   -0.0334 C   0  0  0  0  0
    4.7864   -0.9069    0.3783 O   0  0  0  0  0
    3.6590   -2.5964   -0.5169 O   0  0  0  0  0
   -3.3565   -1.2908   -0.0159 H   0  0  0  0  0
   -3.4024    1.1904    0.0281 H   0  0  0  0  0
   -1.2682    2.4699    0.0298 H   0  0  0  0  0
   -1.2030   -2.5006   -0.0554 H   0  0  0  0  0
    1.3022   -2.4401   -0.0278 H   0  0  0  0  0
    4.5847   -2.9140   -0.4423 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 17  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
M  END

>  <Chemical Name>
Coumarin-3-carboxylic acid

>  <PubChem CID>
10752

>  <Formula>
C10H6O4

>  <Molecular Weight>
190.154000

>  <IUPAC Name>
2-oxochromene-3-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

>  <InChI Key>
ACMLKANOGIVEPB-UHFFFAOYSA-N

