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Compound 39
  CheckMol                        TMF02:r0:m0
MF=C15H17NO2 MW=243.30
 18 19  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.7594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.0237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.2781   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.7831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    0.8068   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7599    0.0593   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4547    2.3256   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0532    0.8187   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7480   -1.4357   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7480    3.0850   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3465    0.0831   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0414    2.3375   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0414   -2.1832   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3347   -1.4120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0295   -3.6782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124   -4.4139   -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  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 01  0  2  0  0
  8 11 02  0  1  0  0
  9 12 01  0  1  0  0
 10 13 02  0  1  0  0
 10 14 01  0  1  0  0
 11 15 01  0  1  0  0
 13 16 01  0  1  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 14 02  0  1  0  0
 15 16 02  0  1  0  0
M  END

Agomelatine

₹ 0.00 0.00

Chemical Name - Agomelatine
Mol Weight - 243.305
Smiles - CC(NCCc(c1c2)cccc1ccc2OC)=O

Property Name	Property Value
Mol Name	Agomelatine
Molweight	243.305
Monoisotopic Mass	243.125929
Clogp	2.6272
Clogs	-3.51
H Acceptors	3
H Donors	1
Total Surface Area	199.11
Relative Psa	0.17327
Polar Surface Area	38.33
Druglikeness	2.2746
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.61111
Molecular Flexibility	0.40873
Molecular Complexity	0.70997
Fragments	1
Non H Atoms	18
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	5
Amides	1
Smiles	CC(NCCc(c1c2)cccc1ccc2OC)=O
InChIKey	InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChI	YJYPHIXNFHFHND-UHFFFAOYSA-N

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Agomelatine