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Compound 30
  CheckMol                        TMF02:r0:m0
MF=C11H14N4O4 MW=266.26
 19 21  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.4336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.7508   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.5170    2.5499   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4089    3.1844   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9494    0.6580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    3.9835   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9624    2.2561   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    3.5017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    4.3007   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7755    5.2878   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5863    5.7931   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2350    6.4041   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8907    6.5569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    8.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    8.9540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    8.9540   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   10.3876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   10.3876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  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 01  0  1  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10 01  0  1  0  0
  7 11 01  0  1  0  0
 10 12 01  0  1  0  0
 11 13 02  0  1  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18  1  0  1  0  0
 17 19  1  0  1  0  0
  7 10 02  0  2  0  0
 12 13 01  0  1  0  0
 18 19  1  0  1  0  0
M  END

Doxofylline

₹ 0.00 0.00

Chemical Name - Doxofylline
Mol Weight - 266.256
Smiles - CN(c1c(C(N2C)=O)n(CC3OCCO3)cn1)C2=O

Property Name	Property Value
Mol Name	Doxofylline
Molweight	266.256
Monoisotopic Mass	266.101506
Clogp	-0.6913
Clogs	-0.858
H Acceptors	8
Total Surface Area	188.62
Relative Psa	0.37652
Polar Surface Area	76.9
Druglikeness	-2.5282
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.52632
Molecular Flexibility	0.33981
Molecular Complexity	0.85734
Fragments	1
Non H Atoms	19
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	2
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	8
Symmetric Atoms	2
Amides	2
Aromatic Nitrogens	2
Smiles	CN(c1c(C(N2C)=O)n(CC3OCCO3)cn1)C2=O
InChIKey
InChI	C11H14N4O4

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Doxofylline