Chem 345 Trimethoxybenzaldehyde

Compound 61
  CheckMol                        TMF02:r0:m0
MF=C10H12O4 MW=196.20
 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
    1.2977    0.7620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8931    0.7739   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5835   -1.4882   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1908    0.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8812   -2.2263   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4885    0.7858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.4763   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8693   -3.7264   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    0.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -2.2263   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -4.4765   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743   -1.4644   -0.0000 C   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
  3  4 02  0  1  0  0
  3  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8  1  0  0  0  0
  6  9 02  0  1  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

3,4,5-Trimethoxybenzaldehyde

₹ 0.00 0.00

Chemical Name - 3,4,5-Trimethoxybenzaldehyde
Mol Weight - 196.201
Smiles - COc1cc(C=O)cc(OC)c1OC

Property Name	Property Value
Mol Name	3,4,5-Trimethoxybenzaldehyde
Molweight	196.201
Monoisotopic Mass	196.07356
Clogp	1.3829
Clogs	-1.994
H Acceptors	4
Total Surface Area	159.58
Relative Psa	0.26971
Polar Surface Area	44.76
Druglikeness	-3.9857
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.46265
Molecular Complexity	0.65055
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	6
Symmetric Atoms	4
Smiles	COc1cc(C=O)cc(OC)c1OC
InChIKey	InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
InChI	OPHQOIGEOHXOGX-UHFFFAOYSA-N

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3,4,5-Trimethoxybenzaldehyde