Chem Difenoconazole Meghamani

Compound 31
  CheckMol                        TMF02:r0:m0
MF=C19H17Cl2N3O3 MW=406.27
 27 30  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -1.4869   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4397   -2.1596   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.2894   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5341   -3.6465   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.3335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -3.7764   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2832   -4.4490   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.7081   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -2.8087   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -4.5788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.8056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -3.1037   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.9441   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.6347   -3.8826   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6086   -1.6404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    1.8410   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6671    1.8410   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.8857   -4.6850   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7056   -2.3720   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7081    3.2807   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2186    3.2807   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.2074   -3.9888   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0273   -1.6758   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.2782   -2.4782   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.5999   -1.7820   -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
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  1  0  0
  6 10  1  0  1  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  1  0  0
 10 14  1  0  1  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18 01  0  1  0  0
 15 19 01  0  1  0  0
 16 20 02  0  1  0  0
 16 21 01  0  1  0  0
 18 22 02  0  1  0  0
 19 23 02  0  1  0  0
 20 24 01  0  1  0  0
 21 25 02  0  1  0  0
 24 26 02  0  1  0  0
 26 27  1  0  0  0  0
  7  8 01  0  1  0  0
 13 14  1  0  1  0  0
 22 23 01  0  1  0  0
 25 26 01  0  1  0  0
M  END

Difenoconazole

₹ 0.00 0.00

Chemical Name - Difenoconazole
Mol Weight - 406.268
Smiles - CC1OC(Cn2ncnc2)(c(ccc(Oc(cc2)ccc2Cl)c2)c2Cl)OC1

Property Name	Property Value
Mol Name	Difenoconazole
Molweight	406.268
Monoisotopic Mass	405.064696
Clogp	3.5513
Clogs	-5.121
H Acceptors	6
Total Surface Area	289.53
Relative Psa	0.20312
Polar Surface Area	58.4
Druglikeness	3.7679
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	low
Shape Index	0.55556
Molecular Flexibility	0.45475
Molecular Complexity	0.85009
Fragments	1
Non H Atoms	27
Non Ch Atoms	8
Electronegative Atoms	8
Stereo Centers	2
Rotatable Bonds	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3 Atoms	8
Symmetric Atoms	2
Aromatic Nitrogens	3
Smiles	CC1OC(Cn2ncnc2)(c(ccc(Oc(cc2)ccc2Cl)c2)c2Cl)OC1
InChIKey	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
InChI	BQYJATMQXGBDHF-UHFFFAOYSA-N

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Difenoconazole