Compound 303
  CheckMol                        TMF02:r0:m0
MF=C9H8O4 MW=180.16
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -2.2369   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -2.2369   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -1.4754   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -2.2131   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8670   -3.7124   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1759   -1.4516   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1640   -4.4620   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4728   -2.2012   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1521   -5.9612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -3.7005   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7579   -4.4501   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7 02  0  1  0  0
  6  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11  1  0  0  0  0
  9 12 02  0  1  0  0
 12 13  1  0  0  0  0
 10 12 01  0  1  0  0
M  END

2D Structure

Caffeic Acid

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Chemical Name - Caffeic Acid
Mol Weight - 180.159
Smiles - OC(/C=C/c(cc1)cc(O)c1O)=O

Property Name	Property Value
Mol Name	Caffeic Acid
Molweight	180.159
Monoisotopic Mass	180.04226
Clogp	0.7825
Clogs	-1.407
H Acceptors	4
H Donors	3
Total Surface Area	136.56
Relative Psa	0.38327
Polar Surface Area	77.76
Druglikeness	0.1675
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.69231
Molecular Flexibility	0.43108
Molecular Complexity	0.61059
Fragments	1
Non H Atoms	13
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Acidic Oxygens	1
Smiles	OC(/C=C/c(cc1)cc(O)c1O)=O
InChIKey	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
InChI	QAIPRVGONGVQAS-UHFFFAOYSA-N

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1 — Caffeic Acid | 2 — Caffeic Acid