Chem 2 4 Dinitrochlorobenzene

Compound 16
  CheckMol                        TMF02:r0:m0
MF=C6H3ClN2O4 MW=202.55
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4955   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2819   -2.2432   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3293   -2.2314   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.4836   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -3.7387   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3412   -3.7269   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8693   -2.2195   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    0.0356   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4746   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0593   -5.9701   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -6.7060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -6.7179   -0.0000 O   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  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10 02  0  1  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 10 01  0  1  0  0
M  CHG  1   5   1
M  CHG  1   9  -1
M  CHG  1  11   1
M  CHG  1  13  -1
M  END

(2, 4-Dinitrochlorobenzene)

₹ 0.00 0.00

Chemical Name - (2, 4-Dinitrochlorobenzene)
Mol Weight - 202.553
Smiles - [O-][N+](c(cc1)cc([N+]([O-])=O)c1Cl)=O

Property Name	Property Value
Mol Name	(2, 4-Dinitrochlorobenzene)
Molweight	202.553
Monoisotopic Mass	201.978135
Clogp	0.4224
Clogs	-3.272
H Acceptors	6
Total Surface Area	136.02
Relative Psa	0.44729
Polar Surface Area	91.64
Druglikeness	-7.4592
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecular Flexibility	0.46237
Molecular Complexity	0.71958
Fragments	1
Non H Atoms	13
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Acidic Oxygens	2
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1Cl)=O
InChIKey	InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI	VYZAHLCBVHPDDF-UHFFFAOYSA-N

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(2, 4-Dinitrochlorobenzene)