Chem 14 Phenylenediacetic Acid Bcipl

Compound 62
  CheckMol                        TMF02:r0:m0
MF=C10H10O4 MW=194.19
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5054   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    2.2698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    2.2581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.5171   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9281    2.2698   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.7056   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2335    1.5289   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2453    0.0470   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5507   -0.6939   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8562    0.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    1.5642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616   -0.6821   -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  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 10 01  0  1  0  0
M  END

1,4-Phenylenediacetic Acid

₹ 0.00 0.00

Chemical Name - 1,4-Phenylenediacetic Acid
Mol Weight - 194.185
Smiles - OC(Cc1ccc(CC(O)=O)cc1)=O
InChI - SLWIPPZWFZGHEU-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

Property Name	Property Value
Mol Name	1,4-Phenylenediacetic Acid
Molweight	194.185
Monoisotopic Mass	194.05791
Clogp	0.626
Clogs	-1.572
H Acceptors	4
H Donors	2
Total Surface Area	148.98
Relative Psa	0.35092
Polar Surface Area	74.6
Druglikeness	-1.7208
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.71429
Molecular Flexibility	0.61402
Molecular Complexity	0.53051
Fragments	1
Non H Atoms	14
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	8
Acidic Oxygens	2
Smiles	OC(Cc1ccc(CC(O)=O)cc1)=O
InChIKey	InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChI	SLWIPPZWFZGHEU-UHFFFAOYSA-N

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1,4-Phenylenediacetic Acid