Chem Hexaconazole Meghamani

Compound 23
  CheckMol                        TMF02:r0:m0
MF=C14H17Cl2N3O MW=314.21
 20 21  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.7675   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2752    2.2789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5741    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5622    3.0464   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.7911   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8493    2.3143   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.5468   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    3.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    3.7902   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    0.0590   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    3.0582   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2398    5.3016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    1.5822   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0382    3.6840   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5268    6.0691   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980    1.2870   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0536    2.5859   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5150    7.5805   -0.0000 C   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  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15 01  0  1  0  0
 13 16 01  0  1  0  0
 14 17  1  0  0  0  0
 15 18 02  0  1  0  0
 16 19 02  0  1  0  0
 17 20  1  0  0  0  0
  7  8 01  0  1  0  0
 18 19 01  0  1  0  0
M  END

Hexaconazole

₹ 0.00 0.00

Chemical Name - Hexaconazole
Mol Weight - 314.215
Smiles - CCCCC(Cn1ncnc1)(c(ccc(Cl)c1)c1Cl)O

Property Name	Property Value
Mol Name	Hexaconazole
Molweight	314.215
Monoisotopic Mass	313.074866
Clogp	3.3877
Clogs	-4.048
H Acceptors	4
H Donors	1
Total Surface Area	234.64
Relative Psa	0.17861
Polar Surface Area	50.94
Druglikeness	-0.98491
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.59047
Molecular Complexity	0.8075
Fragments	1
Non H Atoms	20
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	7
Aromatic Nitrogens	3
Smiles	CCCCC(Cn1ncnc1)(c(ccc(Cl)c1)c1Cl)O
InChIKey	InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChI	STMIIPIFODONDC-UHFFFAOYSA-N

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Hexaconazole