Chem 35 Dinitrobenzoic Acid 2 Molychem

Compound 320
  CheckMol                        TMF02:r0:m0
MF=C7H4N2O6 MW=212.12
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.7535   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    2.2604   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.4716   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.7770   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9322   -2.2016   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.0471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9440   -3.6850   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -1.4481   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5341    0.8123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -4.4267   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -4.4267   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    2.3193   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409    0.0824   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
  8 10 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   9   1
M  CHG  1  13  -1
M  END

3,5-Dinitrobenzoic Acid

₹ 0.00 0.00

Chemical Name - 3,5-Dinitrobenzoic Acid
Mol Weight - 212.117
Smiles - [O-][N+](c1cc(C(O)=O)cc([N+]([O-])=O)c1)=O

Property Name	Property Value
Mol Name	3,5-Dinitrobenzoic Acid
Molweight	212.117
Monoisotopic Mass	212.006938
Clogp	-0.6985
Clogs	-2.549
H Acceptors	8
H Donors	1
Total Surface Area	144.7
Relative Psa	0.60111
Polar Surface Area	128.94
Druglikeness	-6.9461
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46667
Molecular Flexibility	0.51668
Molecular Complexity	0.72413
Fragments	1
Non H Atoms	15
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	5
Acidic Oxygens	3
Smiles	[O-][N+](c1cc(C(O)=O)cc([N+]([O-])=O)c1)=O
InChIKey	InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChI	VYWYYJYRVSBHJQ-UHFFFAOYSA-N

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3,5-Dinitrobenzoic Acid