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Compound 43
  CheckMol                        TMF02:r0:m0
MF=C14H15N3O5 MW=305.29
 22 22  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4868   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.2302   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -2.2184   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.7052   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.4514   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4486   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -4.4368   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.1830   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6550   -5.9236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -3.6698   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2510   -1.4160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    0.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    0.8496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726    0.8614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.6048   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    2.3718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824    0.1298   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1921    0.8968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8942   -1.3570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5019    0.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2039   -2.0886   -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
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  8 10  1  0  0  0  0
  8 11 02  0  1  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 11 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

Entacapone

₹ 0.00 0.00

Chemical Name - Entacapone
Mol Weight - 305.289
Smiles - CCN(CC)C(/C(/C#N)=C/c(cc1O)cc([N+]([O-])=O)c1O)=O

Property Name	Property Value
Mol Name	Entacapone
Molweight	305.289
Monoisotopic Mass	305.101172
Clogp	0.7457
Clogs	-2.369
H Acceptors	8
H Donors	2
Total Surface Area	236.14
Relative Psa	0.36745
Polar Surface Area	130.38
Druglikeness	-4.6514
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.58804
Molecular Complexity	0.77373
Fragments	1
Non H Atoms	22
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	5
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Symmetric Atoms	2
Amides	1
Acidic Oxygens	1
Smiles	CCN(CC)C(/C(/C#N)=C/c(cc1O)cc([N+]([O-])=O)c1O)=O
InChIKey
InChI	C14H15N3O5

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Entacapone