Compound 80
  CheckMol                        TMF02:r0:m0
MF=C16H12FN3O3 MW=313.29
 23 25  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.3144   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.6287   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2380    1.3262   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7342    3.9431   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9840    2.6406   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2261    3.9549   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9721    5.2693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    6.5837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.2812   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2101    6.5955   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2101    3.9905   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7021    6.6074   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7021    4.0023   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6968    7.7323   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    7.4362    5.3167   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0585    7.1284   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.8927    5.6364   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   10.3492    7.8862   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6399    7.1402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280    5.6482   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9305    7.8981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2212    7.1521   -0.0000 C   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 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11 02  0  1  0  0
 10 12 01  0  1  0  0
 11 13 01  0  1  0  0
 12 14 02  0  1  0  0
 13 15 01  0  1  0  0
 13 16 02  0  2  0  0
 15 17 01  0  1  0  0
 16 18 01  0  1  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7 01  0  1  0  0
 14 16 01  0  1  0  0
 17 18 02  0  1  0  0
M  END

2D Structure

Flubendazole

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Chemical Name - Flubendazole
Mol Weight - 313.287
Smiles - COC(Nc1nc(ccc(C(c(cc2)ccc2F)=O)c2)c2[nH]1)=O

Property Name	Property Value
Mol Name	Flubendazole
Molweight	313.287
Monoisotopic Mass	313.08627
Clogp	2.7664
Clogs	-5.169
H Acceptors	6
H Donors	2
Total Surface Area	231.52
Relative Psa	0.31315
Polar Surface Area	84.08
Druglikeness	-4.0775
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.65217
Molecular Flexibility	0.39275
Molecular Complexity	0.80135
Fragments	1
Non H Atoms	23
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	2
Symmetric Atoms	2
Amides	1
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	COC(Nc1nc(ccc(C(c(cc2)ccc2F)=O)c2)c2[nH]1)=O
InChIKey	InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
InChI	CPEUVMUXAHMANV-UHFFFAOYSA-N

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1 — Flubendazole | 2 — Flubendazole