Compound 38
  CheckMol                        TMF02:r0:m0
MF=C7H4N2O2S MW=180.18
 12 13  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
    0.2941    1.4705   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4940   -0.1412   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.2352   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5764    2.2234   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1175    1.2352   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0235    3.7409   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5646    3.7292   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2588    4.5056   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8469    4.4821   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.7409   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    5.9879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  1  0  0
  1  3 01  0  1  0  0
  2  4 02  0  2  0  0
  2  5 01  0  1  0  0
  3  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8 02  0  1  0  0
  7  9 02  0  1  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4  6 01  0  1  0  0
  8  9 01  0  1  0  0
M  CHG  1  10   1
M  CHG  1  12  -1
M  END

2D Structure

6-Nitrobenzothiazole

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Chemical Name - 6-Nitrobenzothiazole
Mol Weight - 180.187
Smiles - [O-][N+](c(cc1)cc2c1ncs2)=O

Property Name	Property Value
Mol Name	6-Nitrobenzothiazole
Molweight	180.187
Monoisotopic Mass	179.999348
Clogp	0.6924
Clogs	-2.303
H Acceptors	4
Total Surface Area	126.23
Relative Psa	0.48919
Polar Surface Area	86.95
Druglikeness	-5.8222
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.27445
Molecular Complexity	0.73847
Fragments	1
Non H Atoms	12
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	1
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	[O-][N+](c(cc1)cc2c1ncs2)=O
InChIKey	InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
InChI	QLUFBCVWKTWKBF-UHFFFAOYSA-N

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1 — 6-Nitrobenzothiazole | 2 — 6-Nitrobenzothiazole