Chem 67 Dimethoxyisochroman 3 One Dsrpl

Compound 292
  CheckMol                        TMF02:r0:m0
MF=C11H12O4 MW=208.21
 15 16  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -0.7501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.2503   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.0119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -3.0005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.7382   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8815   -2.2384   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1913    0.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1794   -2.9766   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4891   -0.7263   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4772   -2.2146   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0357   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750   -2.9647   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847   -0.7025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0728   -2.2027   -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  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  6  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7 02  0  2  0  0
 10 11 01  0  1  0  0
M  END

6,7-dimethoxyisochroman-3-one

₹ 0.00 0.00

Chemical Name - 6,7-dimethoxyisochroman-3-one
Mol Weight - 208.212
Smiles - COc1cc(CC(OC2)=O)c2cc1OC

Property Name	Property Value
Mol Name	6,7-dimethoxyisochroman-3-one
Molweight	208.212
Monoisotopic Mass	208.07356
Clogp	0.5627
Clogs	-1.995
H Acceptors	4
Total Surface Area	159.55
Relative Psa	0.26976
Polar Surface Area	44.76
Druglikeness	-2.4633
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.31064
Molecular Complexity	0.75181
Fragments	1
Non H Atoms	15
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Smiles	COc1cc(CC(OC2)=O)c2cc1OC
InChIKey	InChI=1S/C11H12O4/c1-13-9-3-7-5-11(12)15-6-8(7)4-10(9)14-2/h3-4H,5-6H2,1-2H3
InChI	XEZRPKWKRMROBK-UHFFFAOYSA-N

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6,7-dimethoxyisochroman-3-one