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Compound 98
  CheckMol                        TMF02:r0:m0
MF=C30H32Cl3NO MW=528.95
 35 38  0  7  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    0.7584   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2798    2.2751   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5832    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5714    3.0335   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8748    0.7821   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8630    2.2988   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5595    4.5502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.3318   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2849    2.7728   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2442    5.3204   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    5.3086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.5641   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.0902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    4.1592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8393    6.8253   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    1.7300   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.2045   -1.3864   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.3704    4.3251   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1309    7.5837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    7.5837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    3.1164   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6548   -2.8083   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.1999   -0.2607   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4225    6.8490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    6.8490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403    3.2823   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -3.1046   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.6574   -0.5569   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7141    7.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    7.6074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -1.9789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0057    6.8727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    6.8727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5652   -2.2751   -0.0000 Cl  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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10 01  0  1  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13 01  0  1  0  0
  9 14  2  0  0  0  0
 10 15 01  0  1  0  0
 12 16  1  0  0  0  0
 13 17 01  0  1  0  0
 14 18  1  0  0  0  0
 15 19 02  0  1  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22 02  0  1  0  0
 18 23 02  0  1  0  0
 18 24 01  0  1  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28 01  0  1  0  0
 24 29 02  0  1  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32 02  0  1  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
  6  7 01  0  2  0  0
 10 13 02  0  2  0  0
 19 22 01  0  1  0  0
 29 32 01  0  1  0  0
M  END

Lumefantrine

₹ 0.00 0.00

Chemical Name - Lumefantrine
Mol Weight - 528.949
Smiles - CCCCN(CCCC)CC(c1c(-c(ccc(Cl)c2)c2/C2=Cc(cc3)ccc3Cl)c2cc(Cl)c1)O

Property Name	Property Value
Mol Name	Lumefantrine
Molweight	528.949
Monoisotopic Mass	527.154945
Clogp	8.732
Clogs	-8.923
H Acceptors	2
H Donors	1
Total Surface Area	400.24
Relative Psa	0.0416
Polar Surface Area	23.47
Druglikeness	2.2529
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.48571
Molecular Flexibility	0.40823
Molecular Complexity	0.94088
Fragments	1
Non H Atoms	35
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	10
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	12
Symmetric Atoms	6
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CCCCN(CCCC)CC(c1c(-c(ccc(Cl)c2)c2/C2=Cc(cc3)ccc3Cl)c2cc(Cl)c1)O
InChIKey
InChI	C30H32NOCl3

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Lumefantrine