Chem 4 Carboxy Benzaldehyde

Compound 85
  CheckMol                        TMF02:r0:m0
MF=C8H6O3 MW=150.13
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.7543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.2629   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.7897   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.4615   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.0589   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9365   -2.1922   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.4261   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.1568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -3.6419   -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 02  0  1  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8  9 01  0  1  0  0
M  END

4 – Carboxy Benzaldehyde

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Chemical Name - 4 – Carboxy Benzaldehyde
Mol Weight - 150.133
Smiles - OC(c1ccc(C=O)cc1)=O

Property Name	Property Value
Mol Name	4 – Carboxy Benzaldehyde
Molweight	150.133
Monoisotopic Mass	150.031695
Clogp	1.078
Clogs	-1.953
H Acceptors	3
H Donors	1
Total Surface Area	116.9
Relative Psa	0.33516
Polar Surface Area	54.37
Druglikeness	-3.9942
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.72727
Molecular Flexibility	0.46936
Molecular Complexity	0.61821
Fragments	1
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	OC(c1ccc(C=O)cc1)=O
InChIKey	InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChI	GOUHYARYYWKXHS-UHFFFAOYSA-N

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4 – Carboxy Benzaldehyde