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Compound 95
  CheckMol                        TMF02:r0:m0
MF=C17H14F3N3O2S MW=381.38
 26 28  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.1204   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.0968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -0.9906   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.0142   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.5661   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8255    2.4884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.5803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.5026   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.3847    3.0544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5050    4.0687   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9792    3.7738   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3635    5.5664   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7339    5.0829   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0780    6.3212   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.7433    6.1914   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.2317    5.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    7.8307   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7926    5.5782   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3968    3.7738   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294    5.4131   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0902    6.7457   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    8.5855   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5071    6.3448   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5189    7.8425   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7666    8.5973   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
 11 12 01  0  1  0  0
 11 13 01  0  1  0  0
 12 14 02  0  1  0  0
 13 15  1  0  0  0  0
 13 16 02  0  1  0  0
 14 17  1  0  0  0  0
 15 18 02  0  1  0  0
 15 19 01  0  1  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23 01  0  1  0  0
 19 24 02  0  1  0  0
 23 25 02  0  1  0  0
 25 26  1  0  0  0  0
  9 10 01  0  1  0  0
 14 16 01  0  1  0  0
 24 25 01  0  1  0  0
M  END

Celecoxib

₹ 0.00 0.00

Chemical Name - Celecoxib
Mol Weight - 381.377
Smiles - Cc(cc1)ccc1-c1cc(C(F)(F)F)nn1-c(cc1)ccc1S(N)(=O)=O

Property Name	Property Value
Mol Name	Celecoxib
Molweight	381.377
Monoisotopic Mass	381.075881
Clogp	2.5888
Clogs	-4.174
H Acceptors	5
H Donors	1
Total Surface Area	259.56
Relative Psa	0.23767
Polar Surface Area	86.36
Druglikeness	-8.1085
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.4207
Molecular Complexity	0.82757
Fragments	1
Non H Atoms	26
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3 Atoms	3
Symmetric Atoms	7
Amides	1
Aromatic Nitrogens	2
Smiles	Cc(cc1)ccc1-c1cc(C(F)(F)F)nn1-c(cc1)ccc1S(N)(=O)=O
InChIKey	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChI	RZEKVGVHFLEQIL-UHFFFAOYSA-N

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Celecoxib