Chem 4 Methoxycarbonyl 3 Nitrobenzoic Acid

Compound 13
  CheckMol                        TMF02:r0:m0
MF=C9H7NO6 MW=225.16
 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
   -1.3137   -0.7456   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.0237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -2.2369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9825   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.9707   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.2250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4737   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.4619   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.7101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -2.9588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -5.2075   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9648   -5.1957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -2.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -4.4382   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -6.6869   -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
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12 02  0  1  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  9 12 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

4-(methoxycarbonyl)-3-nitrobenzoic acid

₹ 0.00 0.00

Chemical Name - 4-(methoxycarbonyl)-3-nitrobenzoic acid
Mol Weight - 225.156
Smiles - COC(c(ccc(C(O)=O)c1)c1[N+]([O-])=O)=O

Property Name	Property Value
Mol Name	4-(methoxycarbonyl)-3-nitrobenzoic acid
Molweight	225.156
Monoisotopic Mass	225.027339
Clogp	0.1361
Clogs	-2.23
H Acceptors	7
H Donors	1
Total Surface Area	161.04
Relative Psa	0.49429
Polar Surface Area	109.42
Druglikeness	-8.7962
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5625
Molecular Flexibility	0.47192
Molecular Complexity	0.75619
Fragments	1
Non H Atoms	16
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Acidic Oxygens	2
Smiles	COC(c(ccc(C(O)=O)c1)c1[N+]([O-])=O)=O

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4-(methoxycarbonyl)-3-nitrobenzoic acid