Chem 35 Dinitrosalicylic Acid

Compound 40
  CheckMol                        TMF02:r0:m0
MF=C7H4N2O7 MW=228.12
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.7538   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    2.2614   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.7891   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6266   -1.4605   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9339    2.2968   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    0.0589   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9339   -2.1908   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5369    0.8245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -1.4252   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9457   -3.6748   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    2.3321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8443    0.0942   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -4.4051   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -4.4168   -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  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  8 10  1  0  0  0  0
  8 11 02  0  1  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 11 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  16  -1
M  END

3,5 Dinitrosalicylic Acid

₹ 0.00 0.00

Chemical Name - 3,5 Dinitrosalicylic Acid
Mol Weight - 228.116
Smiles - [O-][N+](c(cc1C(O)=O)cc([N+]([O-])=O)c1O)=O

Property Name	Property Value
Mol Name	3,5 Dinitrosalicylic Acid
Molweight	228.116
Monoisotopic Mass	228.001853
Clogp	-1.0442
Clogs	-2.253
H Acceptors	9
H Donors	2
Total Surface Area	151.05
Relative Psa	0.66256
Polar Surface Area	149.17
Druglikeness	-6.9461
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4375
Molecular Flexibility	0.49959
Molecular Complexity	0.78413
Fragments	1
Non H Atoms	16
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Acidic Oxygens	3
Smiles	[O-][N+](c(cc1C(O)=O)cc([N+]([O-])=O)c1O)=O
InChIKey	InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChI	LWFUFLREGJMOIZ-UHFFFAOYSA-N

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3,5 Dinitrosalicylic Acid