Chem 6 Chlorobenzodisoxazole 3 Carbonitrile Dsrpl

Compound 175
  CheckMol                        TMF02:r0:m0
MF=C8H3ClN2O MW=178.58
 12 13  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -0.7421   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3194   -2.2264   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6269   -2.9685   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9227   -0.7186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9450   -4.4175   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9345   -2.2028   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4410   -4.5588   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0536   -3.1924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5261   -2.8743   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9986   -2.5562   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 01  0  1  0  0
  5  8 02  0  2  0  0
  7  9 01  0  1  0  0
  8 10 01  0  1  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  6  8 01  0  1  0  0
  9 10 02  0  1  0  0
M  END

6-chlorobenzo[d]isoxazole-3-carbonitrile

₹ 0.00 0.00

Chemical Name - 6-chlorobenzo[d]isoxazole-3-carbonitrile
Mol Weight - 178.578
Smiles - N#Cc1noc2c1ccc(Cl)c2

Property Name	Property Value
Mol Name	6-chlorobenzo[d]isoxazole-3-carbonitrile
Molweight	178.578
Monoisotopic Mass	177.99339
Clogp	1.8824
Clogs	-3.747
H Acceptors	3
Total Surface Area	133.44
Relative Psa	0.28957
Polar Surface Area	49.82
Druglikeness	-3.4955
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Complexity	0.76416
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Aromatic Nitrogens	1
Smiles	N#Cc1noc2c1ccc(Cl)c2
InChIKey	InChI=1S/C8H3ClN2O/c9-5-1-2-6-7(4-10)11-12-8(6)3-5/h1-3H
InChI	LZMFUWRWGMVWHK-UHFFFAOYSA-N

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6-chlorobenzo[d]isoxazole-3-carbonitrile