Chem 2 Cyano 6 Hydroxybenzothiazole

Compound 39
  CheckMol                        TMF02:r0:m0
MF=C8H4N2OS MW=176.19
 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
    1.4839    0.1662   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.4602   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.1990   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.2319    1.4839   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -2.1962   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6383   -2.1962   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9679    2.8017   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -3.6921   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6501   -3.6921   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3561   -4.4281   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9679   -4.4281   -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  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
  4  6 01  0  1  0  0
 10 11 01  0  1  0  0
M  END

2-Cyano-6-Hydroxybenzothiazole

₹ 0.00 0.00

Chemical Name - 2-Cyano-6-Hydroxybenzothiazole
Mol Weight - 176.199
Smiles - N#Cc1nc(ccc(O)c2)c2s1

Property Name	Property Value
Mol Name	2-Cyano-6-Hydroxybenzothiazole
Molweight	176.199
Monoisotopic Mass	176.004433
Clogp	1.1567
Clogs	-2.357
H Acceptors	3
H Donors	1
Total Surface Area	130.62
Relative Psa	0.44396
Polar Surface Area	85.15
Druglikeness	-3.61
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Complexity	0.74044
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
Sp3 Atoms	1
Aromatic Nitrogens	1
Smiles	N#Cc1nc(ccc(O)c2)c2s1
InChIKey	InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
InChI	SQAVNBZDECKYOT-UHFFFAOYSA-N

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1 - 2-Cyano-6-Hydroxybenzothiazole
2 - 2-Cyano-6-Hydroxybenzothiazole

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2-Cyano-6-Hydroxybenzothiazole