Chem 5 Aminoisophthalic Acid

Compound 8
  CheckMol                        TMF02:r0:m0
MF=C8H7NO4 MW=181.15
 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   -1.4963   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.2444   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -2.2444   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.4844   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2707   -3.7407   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8713   -2.2326   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5651   -4.4889   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1657   -1.4725   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -3.7288   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5532   -5.9851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -6.7333   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -6.7333   -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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 10 01  0  1  0  0
M  END

5-Aminoisophthalic Acid

₹ 0.00 0.00

Chemical Name - 5-Aminoisophthalic Acid
Mol Weight - 181.147
Smiles - Nc1cc(C(O)=O)cc(C(O)=O)c1

Property Name	Property Value
Mol Name	5-Aminoisophthalic Acid
Molweight	181.147
Monoisotopic Mass	181.037509
Clogp	-0.0475
Clogs	-1.718
H Acceptors	5
H Donors	3
Total Surface Area	129.98
Relative Psa	0.5197
Polar Surface Area	100.62
Druglikeness	-1.5411
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.53846
Molecular Flexibility	0.40923
Molecular Complexity	0.71734
Fragments	1
Non H Atoms	13
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	5
Amines	1
Aromatic Amines	1
Acidic Oxygens	2
Smiles	Nc1cc(C(O)=O)cc(C(O)=O)c1

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5-Aminoisophthalic Acid