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Compound 40
  CheckMol                        TMF02:r0:m0
MF=C19H25NOS MW=315.47
 22 24  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.6030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.0996   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.1941   -2.0809   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6484    0.1537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -2.3883   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9371   -0.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    0.1773   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.6907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -0.5557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    2.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    2.4592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8033    0.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    3.9608   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4909    3.9726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -0.5320   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    4.7174   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5774    4.7174   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1667    6.2308   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5656    6.2308   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4554    6.9875   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    6.9875   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  1  0  0
  1  3 01  0  1  0  0
  2  4 02  0  1  0  0
  2  5  1  0  0  0  0
  3  6 02  0  1  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  1  0  0
  9 12  1  0  1  0  0
 10 13  1  0  0  0  0
 11 14  1  0  1  0  0
 12 15  1  0  1  0  0
 13 16  1  0  0  0  0
 14 17 02  0  2  0  0
 14 18 01  0  1  0  0
 17 19 01  0  1  0  0
 18 20 02  0  1  0  0
 19 21  1  0  0  0  0
 19 22 02  0  1  0  0
  4  6 01  0  1  0  0
 15 17  1  0  1  0  0
 20 22 01  0  1  0  0
M  END

Rotigotine

₹ 0.00 0.00

Chemical Name - Rotigotine
Mol Weight - 315.48
Smiles - CCCN(CCc1cccs1)C(CC1)Cc2c1c(O)ccc2

Property Name	Property Value
Mol Name	Rotigotine
Molweight	315.48
Monoisotopic Mass	315.165684
Clogp	4.4143
Clogs	-3.658
H Acceptors	2
H Donors	1
Total Surface Area	253.19
Relative Psa	0.14617
Polar Surface Area	51.71
Druglikeness	4.295
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54545
Molecular Flexibility	0.5218
Molecular Complexity	0.7659
Fragments	1
Non H Atoms	22
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	1
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	11
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CCCN(CCc1cccs1)C(CC1)Cc2c1c(O)ccc2
InChIKey
InChI	C19H25NOS

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Rotigotine