Chem Pretilachlor Meghamani

Compound 26
  CheckMol                        TMF02:r0:m0
MF=C17H26ClNO2 MW=311.85
 21 21  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.7568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.4782   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    0.7687   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    2.2823   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1559    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    3.0510   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5425    3.0392   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4449    0.7805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    4.5646   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4331    2.3060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    4.5528   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2299    2.2941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    0.0355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    5.3215   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7220    3.0628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    3.0510   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    0.7923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    0.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008    0.8041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8 02  0  1  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11 01  0  1  0  0
  8 12  1  0  0  0  0
  9 13 02  0  1  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16 02  0  1  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 16 01  0  1  0  0
M  END

Pretilachlor

₹ 0.00 0.00

Chemical Name - Pretilachlor
Mol Weight - 311.851
Smiles - CCCOCCN(C(CCl)=O)c1c(CC)cccc1CC

Property Name	Property Value
Mol Name	Pretilachlor
Molweight	311.851
Monoisotopic Mass	311.165206
Clogp	4.1292
Clogs	-3.832
H Acceptors	3
Total Surface Area	259.83
Relative Psa	0.10234
Polar Surface Area	29.54
Druglikeness	1.1475
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.52381
Molecular Flexibility	0.63476
Molecular Complexity	0.72855
Fragments	1
Non H Atoms	21
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	9
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	11
Symmetric Atoms	4
Amides	1
Smiles	CCCOCCN(C(CCl)=O)c1c(CC)cccc1CC
InChIKey	InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
InChI	YLPGTOIOYRQOHV-UHFFFAOYSA-N

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Pretilachlor