Compound 271
  CheckMol                        TMF02:r0:m0
MF=C8H6O4 MW=166.13
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.7534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.0235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.2601   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0252   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5544    3.0134   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5319   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5426    4.5202   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3537    5.2853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    5.2853   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3655    6.7920   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    4.5555   -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 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  7 10 02  0  1  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 10 01  0  1  0  0
M  END

2D Structure

Isophthalic Acid

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Chemical Name - Isophthalic Acid
Mol Weight - 166.132
Smiles - OC(c1cccc(C(O)=O)c1)=O

Property Name	Property Value
Mol Name	Isophthalic Acid
Molweight	166.132
Monoisotopic Mass	166.02661
Clogp	0.6298
Clogs	-1.642
H Acceptors	4
H Donors	2
Total Surface Area	121.46
Relative Psa	0.43043
Polar Surface Area	74.6
Druglikeness	-1.8442
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.58333
Molecular Flexibility	0.48392
Molecular Complexity	0.64864
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	5
Acidic Oxygens	2
Smiles	OC(c1cccc(C(O)=O)c1)=O
InChIKey	InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI	QQVIHTHCMHWDBS-UHFFFAOYSA-N

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1 — Isophthalic Acid | 2 — Isophthalic Acid