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Compound 53
  CheckMol                        TMF02:r0:m0
MF=C19H27NO3 MW=317.43
 23 25  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    2.2655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    2.2655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    3.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    3.7758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5310   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    2.2891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    4.5310   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    3.7994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    1.5575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.0413   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8348    3.7876   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2271    6.7965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.7965   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1209    4.5428   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1091    6.0649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4071    3.7994   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    6.8319   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    4.5546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    6.1003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  3  6  1  0  0  0  0
  4  7  1  0  1  0  0
  5  8  1  0  1  0  0
  6  9  1  0  0  0  0
  7 10  1  0  1  0  0
  8 11  1  0  1  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14 02  0  2  0  0
 10 15 01  0  1  0  0
 11 16  1  0  1  0  0
 14 17 01  0  1  0  0
 15 18 02  0  1  0  0
 17 19 02  0  1  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  1  0  2  0  0
 14 16  1  0  1  0  0
 18 19 01  0  1  0  0
M  END

Tetrabenazine

₹ 0.00 0.00

Chemical Name - Tetrabenazine
Mol Weight - 317.427
Smiles - CC(C)CC(CN(CC1)C(C2)c(cc3OC)c1cc3OC)C2=O

Property Name	Property Value
Mol Name	Tetrabenazine
Molweight	317.427
Monoisotopic Mass	317.199094
Clogp	3.3076
Clogs	-2.754
H Acceptors	4
Total Surface Area	249.65
Relative Psa	0.14657
Polar Surface Area	38.77
Druglikeness	3.9995
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.56522
Molecular Flexibility	0.36794
Molecular Complexity	0.87051
Fragments	1
Non H Atoms	23
Non Ch Atoms	4
Electronegative Atoms	4
Stereo Centers	2
Rotatable Bonds	4
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	15
Symmetric Atoms	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CC(C)CC(CN(CC1)C(C2)c(cc3OC)c1cc3OC)C2=O
InChIKey
InChI	C19H27NO3

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Tetrabenazine