Chem 6 Methoxy 2 Benzothiazolecarbonitrile

Compound 42
  CheckMol                        TMF02:r0:m0
MF=C9H6N2OS MW=190.22
 13 14  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4950   -0.1413   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2943    1.4715   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1189    1.2360   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2602   -1.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.2366   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5774    2.2249   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0253   -2.7075   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    3.7434   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5656    3.7316   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2590    4.5086   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8488    4.4968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    3.7552   -0.0000 C   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  1  0  0
  2  5  1  0  0  0  0
  3  6 02  0  2  0  0
  3  7 01  0  1  0  0
  5  8  3  0  0  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4  6 01  0  1  0  0
 10 11 01  0  1  0  0
M  END

6-Methoxy-2-Benzothiazolecarbonitrile

₹ 0.00 0.00

Chemical Name - 6-Methoxy-2-Benzothiazolecarbonitrile
Mol Weight - 190.226
Smiles - COc(cc1)cc2c1nc(C#N)s2

Property Name	Property Value
Mol Name	6-Methoxy-2-Benzothiazolecarbonitrile
Molweight	190.226
Monoisotopic Mass	190.020083
Clogp	1.4324
Clogs	-2.671
H Acceptors	3
Total Surface Area	146.53
Relative Psa	0.3746
Polar Surface Area	74.15
Druglikeness	-3.6065
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.69231
Molecular Flexibility	0.16509
Molecular Complexity	0.70075
Fragments	1
Non H Atoms	13
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	2
Aromatic Nitrogens	1
Smiles	COc(cc1)cc2c1nc(C#N)s2
InChIKey	InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
InChI	DEWDWBYQOFXKIH-UHFFFAOYSA-N

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1 - 6-Methoxy-2-Benzothiazolecarbonitrile
2 - 6-Methoxy-2-Benzothiazolecarbonitrile

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6-Methoxy-2-Benzothiazolecarbonitrile