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Compound 66
  CheckMol                        TMF02:r0:m0
MF=C13H12F2N6O MW=306.28
 22 24  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.7664   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2735    2.2758   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5705    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5588    3.0422   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    0.7900   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8440    2.3111   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.5447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    3.7851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    3.7851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.0590   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    5.2944   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6531    3.0540   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.4408    6.1905   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.0118    6.1905   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.5801   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0327    3.6789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9692    7.6291   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.4599    7.6291   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2921    1.2853   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0468    2.5823   -0.0000 N   0 00  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
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15 01  0  1  0  0
 13 16 01  0  1  0  0
 14 17 01  0  1  0  0
 14 18 01  0  1  0  0
 15 19 02  0  1  0  0
 16 20 02  0  1  0  0
 17 21 02  0  1  0  0
 18 22 02  0  1  0  0
  7  8 01  0  1  0  0
 19 20 01  0  1  0  0
 21 22 01  0  1  0  0
M  END

Fluconazole

₹ 0.00 0.00

Chemical Name - Fluconazole
Mol Weight - 306.275
Smiles - OC(Cn1ncnc1)(Cn1ncnc1)c(ccc(F)c1)c1F

Property Name	Property Value
Mol Name	Fluconazole
Molweight	306.275
Monoisotopic Mass	306.104065
Clogp	-0.1089
Clogs	-2.175
H Acceptors	7
H Donors	1
Total Surface Area	223.2
Relative Psa	0.31685
Polar Surface Area	81.65
Druglikeness	3.0382
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.45455
Molecular Flexibility	0.44706
Molecular Complexity	0.77872
Fragments	1
Non H Atoms	22
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	4
Symmetric Atoms	6
Aromatic Nitrogens	6
Smiles	OC(Cn1ncnc1)(Cn1ncnc1)c(ccc(F)c1)c1F
InChIKey	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChI	RFHAOTPXVQNOHP-UHFFFAOYSA-N

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Fluconazole