Chem Tebuconazole Meghamani

Compound 25
  CheckMol                        TMF02:r0:m0
MF=C16H22ClN3O MW=307.82
 21 22  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.7322   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3226   -2.2201   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6217    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6335   -2.9523   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.7086   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9443   -2.1965   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2551   -2.9287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659   -2.1729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768   -2.9051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896   -3.6372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   -4.3930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1876   -2.1493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   -4.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004   -5.8810   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4002   -4.3812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4984   -2.8815   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -10.6637   -4.3576   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -11.8801   -2.2556   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.1399   -4.6528   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.8957   -3.3538   -0.0000 N   0 00  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18 01  0  1  0  0
 17 19 01  0  1  0  0
 18 20 02  0  1  0  0
 19 21 02  0  1  0  0
  6  7 01  0  1  0  0
 20 21 01  0  1  0  0
M  END

Tebuconazole

₹ 0.00 0.00

Chemical Name - Tebuconazole
Mol Weight - 307.824
Smiles - CC(C)(C)C(CCc(cc1)ccc1Cl)(Cn1ncnc1)O

Property Name	Property Value
Mol Name	Tebuconazole
Molweight	307.824
Monoisotopic Mass	307.145139
Clogp	3.4082
Clogs	-3.493
H Acceptors	4
H Donors	1
Total Surface Area	240.39
Relative Psa	0.17434
Polar Surface Area	50.94
Druglikeness	0.72079
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.58994
Molecular Complexity	0.70595
Fragments	1
Non H Atoms	21
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	9
Symmetric Atoms	4
Aromatic Nitrogens	3
Smiles	CC(C)(C)C(CCc(cc1)ccc1Cl)(Cn1ncnc1)O
InChIKey	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChI	PXMNMQRDXWABCY-UHFFFAOYSA-N

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Tebuconazole