Compound 48
  CheckMol                        TMF02:r0:m0
MF=C11H7N5O4 MW=273.21
 20 22  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.2816   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.2427    1.3290   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.2697   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7379    1.3409   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.5631   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    0.0475   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.7346    2.4682   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.9450    0.3679   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.0992    1.8630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.3926    2.6224   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    1.8749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    0.3797   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    2.6343   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.2729    1.8986   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.9676    4.1532   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   12.5663    2.6699   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   11.2610    4.9245   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   12.5545    4.1888   -0.0000 C   0 00  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
  4  6 01  0  1  0  0
  5  7  2  0  0  0  0
  5  8 01  0  1  0  0
  6  9 01  0  1  0  0
  8 10 01  0  1  0  0
  9 11 02  0  1  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16 02  0  1  0  0
 15 17 01  0  1  0  0
 16 18 01  0  1  0  0
 17 19 02  0  1  0  0
 18 20 02  0  1  0  0
  6  8 02  0  2  0  0
 10 11 01  0  1  0  0
 19 20 01  0  1  0  0
M  END

2D Structure

Xanthinol nicotinate

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Chemical Name - Xanthinol nicotinate
Mol Weight - 273.208
Smiles - O=C(c1cnccc1)Oc1nc(NC(NC2=O)=O)c2[nH]1

Property Name	Property Value
Mol Name	Xanthinol nicotinate
Molweight	273.208
Monoisotopic Mass	273.049805
Clogp	-0.1233
Clogs	-2.813
H Acceptors	9
H Donors	3
Total Surface Area	192.78
Relative Psa	0.56007
Polar Surface Area	126.07
Druglikeness	3.1268
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.34769
Molecular Complexity	0.80949
Fragments	1
Non H Atoms	20
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	1
Amides	2
Aromatic Nitrogens	3
Smiles	O=C(c1cnccc1)Oc1nc(NC(NC2=O)=O)c2[nH]1
InChIKey	InChI=1S/C11H7N5O4/c17-8-6-7(14-10(19)16-8)15-11(13-6)20-9(18)5-2-1-3-12-4-5/h1-4H,(H3,13,14,15,16,17,19)
InChI	GYJQFMUOXMDTDZ-UHFFFAOYSA-N

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