Chem Dibenzobf14thiazepin 1110h One

Compound 14
  CheckMol                        TMF02:r0:m0
MF=C13H9NOS MW=227.28
 16 18  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    1.3054   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.3870   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.5385   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.1632    2.4826   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0047   -1.8183   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.3894   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.3568    0.5362   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    2.9488   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3963    3.8929   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2519   -0.9674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -3.2635   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.8347   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8882    4.1260   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5573   -1.7017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.2659   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4 02  0  2  0  0
  2  5 01  0  1  0  0
  3  6 02  0  2  0  0
  3  7 01  0  1  0  0
  4  8  1  0  1  0  0
  4  9 01  0  1  0  0
  5 10 02  0  1  0  0
  6 11  1  0  1  0  0
  6 12 01  0  1  0  0
  7 13 02  0  1  0  0
  9 14 02  0  1  0  0
 11 15  2  0  0  0  0
 12 16 02  0  1  0  0
  8 11  1  0  1  0  0
 10 14 01  0  1  0  0
 13 16 01  0  1  0  0
M  END

Dibenzo(b,f)(1,4)thiazepin-11(10H)-one

₹ 0.00 0.00

Chemical Name - Dibenzo(b,f)(1,4)thiazepin-11(10H)-one
Mol Weight - 227.286
Smiles - O=C1Nc(cccc2)c2Sc2c1cccc2

Property Name	Property Value
Mol Name	Dibenzo(b,f)(1,4)thiazepin-11(10H)-one
Molweight	227.286
Monoisotopic Mass	227.040484
Clogp	3.0224
Clogs	-3.828
H Acceptors	2
H Donors	1
Total Surface Area	166.22
Relative Psa	0.25262
Polar Surface Area	54.4
Druglikeness	1.1525
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.15923
Molecular Complexity	0.77052
Fragments	1
Non H Atoms	16
Non Ch Atoms	3
Electronegative Atoms	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	1
Amides	1
Smiles	O=C1Nc(cccc2)c2Sc2c1cccc2
InChIKey	InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChI	RTERDTBXBYNZIS-UHFFFAOYSA-N

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1 - Dibenzo(b,f)(1,4)thiazepin-11(10H)-one
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Dibenzo(b,f)(1,4)thiazepin-11(10H)-one