Chem Deltamethrin Meghamani

Compound 33
  CheckMol                        TMF02:r0:m0
MF=C22H19Br2NO3 MW=505.21
 28 30  0  3  1               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -2.2216   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -2.2216   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.4653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -0.1536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.4535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.1581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -2.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -1.4417   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -3.6870   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -4.4314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -5.9204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -3.6751   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5940   -7.4094   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939   -2.1625   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.1938   -4.4196   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.1820   -1.4062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.4818   -3.6633   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.1701    0.1064   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4700   -2.1507   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8584    0.8745   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8466    2.3871   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5467    0.1418   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5349    3.1552   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2350    0.9099   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2232    2.4225   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  1  0  0
  5  7  1  0  1  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  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 02  0  1  0  0
 15 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
 21 23  1  0  0  0  0
 23 24 02  0  1  0  0
 23 25 01  0  1  0  0
 24 26 01  0  1  0  0
 25 27 02  0  1  0  0
 26 28 02  0  1  0  0
  6  7  1  0  1  0  0
 20 22 01  0  1  0  0
 27 28 01  0  1  0  0
M  END

Deltamethrin

₹ 0.00 0.00

Chemical Name - Deltamethrin
Mol Weight - 505.205
Smiles - CC(C)([C@H]1C=C(Br)Br)[C@@H]1C(O[C@@H](c1cc(Oc2ccccc2)ccc1)C#N)=O

Property Name	Property Value
Mol Name	Deltamethrin
Molweight	505.205
Monoisotopic Mass	502.973166
Clogp	5.6032
Clogs	-6.972
H Acceptors	4
Total Surface Area	313.38
Relative Psa	0.1487
Polar Surface Area	59.32
Druglikeness	-9.445
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	1
Shape Index	0.57143
Molecular Flexibility	0.36378
Molecular Complexity	0.79105
Fragments	1
Non H Atoms	28
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	3
Rotatable Bonds	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	8
Symmetric Atoms	4
Smiles	CC(C)([C@H]1C=C(Br)Br)[C@@H]1C(O[C@@H](c1cc(Oc2ccccc2)ccc1)C#N)=O
InChIKey	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1
InChI	OWZREIFADZCYQD-NLWGTHIKSA-N

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Deltamethrin