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Compound 86
  CheckMol                        TMF02:r0:m0
MF=C25H29I2NO3 MW=645.32
 31 33  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4926   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.2270   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.2389   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.4689   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -3.7196   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2675   -3.7314   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9565   -2.2033   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -4.4540   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4540   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5587   -4.4659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.7078   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -5.9585   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5863   -2.1796   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -6.8351   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3149   -6.8351   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5981   -3.6722   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9012   -1.4215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -8.2566   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2122   -6.5152   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.7650   -8.2566   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1303   -6.3612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -4.4067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2161   -2.1559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -9.3582   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.2072   -7.6169   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2557   -7.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -9.0384   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7009   -6.8824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -7.8775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10 02  0  1  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16 01  0  1  0  0
 14 17 02  0  1  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20 02  0  2  0  0
 16 21 01  0  1  0  0
 17 22 01  0  1  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26 01  0  1  0  0
 21 27 02  0  1  0  0
 23 28  1  0  0  0  0
 26 29 02  0  1  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 10 01  0  1  0  0
 20 22 01  0  1  0  0
 27 29 01  0  1  0  0
M  END

Amiodarone

₹ 0.00 0.00

Chemical Name - Amiodarone
Mol Weight - 645.309
Smiles - CCCCc1c(C(c(cc2I)cc(I)c2OCCN(CC)CC)=O)c(cccc2)c2o1

Property Name	Property Value
Mol Name	Amiodarone
Molweight	645.309
Monoisotopic Mass	645.02369
Clogp	6.2801
Clogs	-8.015
H Acceptors	4
Total Surface Area	381.02
Relative Psa	0.10682
Polar Surface Area	42.68
Druglikeness	2.3438
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.54839
Molecular Flexibility	0.56196
Molecular Complexity	0.89504
Fragments	1
Non H Atoms	31
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	11
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	12
Symmetric Atoms	5
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CCCCc1c(C(c(cc2I)cc(I)c2OCCN(CC)CC)=O)c(cccc2)c2o1
InChIKey
InChI	C25H29NO3I2

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Amiodarone