Compound 5
  CheckMol                        TMF02:r0:m0
MF=C10H7NO2 MW=173.17
 13 14  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.2470   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -2.2470   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.7450   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.4861   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5680   -4.4940   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8758   -2.2351   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8639   -3.7332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5561   -5.9921   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1598   -4.4822   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8520   -6.7411   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1479   -5.9802   -0.0000 C   0 00  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 01  0  2  0  0
  7 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 12 01  0  1  0  0
 11 13 01  0  1  0  0
  8  9 01  0  1  0  0
 12 13 02  0  1  0  0
M  END

2D Structure

QUINALDIC ACID

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Chemical Name - QUINALDIC ACID
Mol Weight - 173.171
Smiles - OC(c1nc2ccccc2cc1)=O

Property Name	Property Value
Mol Name	QUINALDIC ACID
Molweight	173.171
Monoisotopic Mass	173.047679
Clogp	1.5147
Clogs	-2.359
H Acceptors	3
H Donors	1
Total Surface Area	130.72
Relative Psa	0.28389
Polar Surface Area	50.19
Druglikeness	-1.5746
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.18639
Molecular Complexity	0.64597
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	1
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(c1nc2ccccc2cc1)=O

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1 — QUINALDIC ACID | 2 — QUINALDIC ACID