Chem 6 Benzyl Adenine Molychem

Compound 343
  CheckMol                        TMF02:r0:m0
MF=C12H11N5 MW=225.25
 17 19  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.7459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    2.5336   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.2850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.0118   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.9188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.7649   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    1.5391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.7932   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.2968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.5509   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4406    2.3087   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4287   -0.6867   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7311    1.5628   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0710   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  1  0  0
  1  3  1  0  1  0  0
  2  4  1  0  1  0  0
  2  5  1  0  2  0  0
  3  6  2  0  1  0  0
  4  7  2  0  1  0  0
  5  8  2  0  1  0  0
  5  9  1  0  1  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13 02  0  1  0  0
 12 14 01  0  1  0  0
 13 15 01  0  1  0  0
 14 16 02  0  1  0  0
 15 17 02  0  1  0  0
  6  9  1  0  1  0  0
  7  8  1  0  1  0  0
 16 17 01  0  1  0  0
M  END

6-Benzyl Adenine

₹ 0.00 0.00

Chemical Name - 6-Benzyl Adenine
Mol Weight - 225.254
Smiles - NC1(Cc2ccccc2)N=CN=C2N=CN=C12

Property Name	Property Value
Mol Name	6-Benzyl Adenine
Molweight	225.254
Monoisotopic Mass	225.101445
Clogp	-0.7015
Clogs	-2.978
H Acceptors	5
H Donors	1
Total Surface Area	174.41
Relative Psa	0.35153
Polar Surface Area	75.46
Druglikeness	1.3568
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Shape Index	0.52941
Molecular Flexibility	0.4181
Molecular Complexity	0.77436
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	2
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	2
Basic Nitrogens	3
Smiles	NC1(Cc2ccccc2)N=CN=C2N=CN=C12
InChIKey	InChI=1S/C12H11N5/c13-12(6-9-4-2-1-3-5-9)10-11(15-7-14-10)16-8-17-12/h1-5,7-8H,6,13H2
InChI	BKEGSNBFBMHZNF-UHFFFAOYSA-N

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6-Benzyl Adenine