Chem 137 Trimethyl Xanthine 2pall

Compound 12
  CheckMol                        TMF02:r0:m0
MF=C8H10N4O2 MW=194.19
 14 15  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.3227   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.7722   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.7519   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.4495   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0400   -2.1783   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    2.0746   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9566    2.8699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790   -1.5444   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    0.9797   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1838    3.3770   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8204    1.6021   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6591    3.0773   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.8644   -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
  7 10 02  0  2  0  0
 12 13 01  0  1  0  0
M  END

(1,3,7-Trimethyl Xanthine)

₹ 0.00 0.00

Chemical Name - (1,3,7-Trimethyl Xanthine)
Mol Weight - 194.193
Smiles - Cn1c(C(N(C)C(N2C)=O)=O)c2nc1

Property Name	Property Value
Mol Name	(1,3,7-Trimethyl Xanthine)
Molweight	194.193
Monoisotopic Mass	194.080376
Clogp	-0.1784
Clogs	-1.144
H Acceptors	6
Total Surface Area	140.6
Relative Psa	0.36287
Polar Surface Area	58.44
Druglikeness	2.5858
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.011997
Molecular Complexity	0.81859
Fragments	1
Non H Atoms	14
Non Ch Atoms	6
Electronegative Atoms	6
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	3
Amides	2
Aromatic Nitrogens	2
Smiles	Cn1c(C(N(C)C(N2C)=O)=O)c2nc1
InChIKey	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI	RYYVLZVUVIJVGH-UHFFFAOYSA-N

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(1,3,7-Trimethyl Xanthine)