Chem Cyproconazole Meghamani

Compound 22
  CheckMol                        TMF02:r0:m0
MF=C15H18ClN3O MW=291.78
 20 22  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.7553   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.0256   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3185    2.2659   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9172    0.7809   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7011    2.8035   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9300    2.2915   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2358    3.0467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.5618   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    3.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415    3.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    5.3126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    3.2388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8473    3.0723   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2388    6.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237    6.6183   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    1.6002   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2170    3.6868   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.4858    1.3057   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.2283    2.5859   -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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  1  0  0
 12 16  1  0  1  0  0
 14 17 01  0  1  0  0
 14 18 01  0  1  0  0
 17 19 02  0  1  0  0
 18 20 02  0  1  0  0
  6  7 01  0  1  0  0
 15 16  1  0  1  0  0
 19 20 01  0  1  0  0
M  END

Cyproconazole

₹ 0.00 0.00

Chemical Name - Cyproconazole
Mol Weight - 291.781
Smiles - CC(C1CC1)C(Cn1ncnc1)(c(cc1)ccc1Cl)O

Property Name	Property Value
Mol Name	Cyproconazole
Molweight	291.781
Monoisotopic Mass	291.113839
Clogp	2.4093
Clogs	-3.448
H Acceptors	4
H Donors	1
Total Surface Area	216.96
Relative Psa	0.19317
Polar Surface Area	50.94
Druglikeness	5.94
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.56089
Molecular Complexity	0.79924
Fragments	1
Non H Atoms	20
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	2
Rotatable Bonds	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	8
Symmetric Atoms	3
Aromatic Nitrogens	3
Smiles	CC(C1CC1)C(Cn1ncnc1)(c(cc1)ccc1Cl)O
InChIKey	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
InChI	UFNOUKDBUJZYDE-UHFFFAOYSA-N

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Cyproconazole