Chem 47 Ethano12dioxino45 Disoxazole Dsrpl

Compound 129
  CheckMol                        TMF02:r0:m0
MF=C7H5NO3 MW=151.12
 11 13  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -1.2447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.1441   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -2.5418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -1.4936   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.1048   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.6859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -1.0482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -1.9391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -3.8782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -3.4197   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  2  0  0
  1  3  1  0  2  0  0
  2  4  1  0  2  0  0
  3  5  2  0  2  0  0
  3  6  1  0  2  0  0
  4  7  2  0  2  0  0
  4  8  1  0  2  0  0
  5  9  1  0  1  0  0
  7 10  1  0  1  0  0
  9 11  1  0  1  0  0
  5  7  1  0  3  0  0
  6  8  1  0  2  0  0
 10 11  2  0  1  0  0
M  END

4,7-ethano[1,2]dioxino[4,5-d]isoxazole

₹ 0.00 0.00

Chemical Name - 4,7-ethano[1,2]dioxino[4,5-d]isoxazole
Mol Weight - 151.121
Smiles - C(C1)C2=C(C=NO3)C3=C1OO2

Property Name	Property Value
Mol Name	4,7-ethano[1,2]dioxino[4,5-d]isoxazole
Molweight	151.121
Monoisotopic Mass	151.026944
Clogp	2.1405
Clogs	-2.733
H Acceptors	4
Total Surface Area	101.12
Relative Psa	0.4105
Polar Surface Area	40.05
Druglikeness	-1.8349
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.45455
Molecular Flexibility	0.20898
Molecular Complexity	0.83174
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	3
Small Rings	4
Sp3 Atoms	5
Smiles	C(C1)C2=C(C=NO3)C3=C1OO2
InChIKey	InChI=1S/C7H5NO3/c1-2-6-7-4(3-8-9-7)5(1)10-11-6/h3H,1-2H2
InChI	NTTYGCSOHVVKNA-UHFFFAOYSA-N

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4,7-ethano[1,2]dioxino[4,5-d]isoxazole