Chem Pyrrole 235 Tricarboxylicacid Dsrpl

Compound 254
  CheckMol                        TMF02:r0:m0
MF=C7H5NO6 MW=199.12
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -2.2424   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.2424   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.6136   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.7255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6424   -2.7170   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2966   -4.7221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -4.0221   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1255   -2.5509   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -4.2475   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -6.1814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -3.7611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.1627   -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 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  7  9 02  0  1  0  0
M  END

Pyrrole-2,3,5-tricarboxylicacid

₹ 0.00 0.00

Chemical Name - Pyrrole-2,3,5-tricarboxylicacid
Mol Weight - 199.118
Smiles - OC(c1c(C(O)=O)[nH]c(C(O)=O)c1)=O

Property Name	Property Value
Mol Name	Pyrrole-2,3,5-tricarboxylicacid
Molweight	199.118
Monoisotopic Mass	199.011689
Clogp	-1.0546
Clogs	-0.727
H Acceptors	7
H Donors	4
Total Surface Area	135.13
Relative Psa	0.68386
Polar Surface Area	127.69
Druglikeness	2.3833
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.39014
Molecular Complexity	0.73199
Fragments	1
Non H Atoms	14
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	3
Aromatic Nitrogens	1
Acidic Oxygens	3
Smiles	OC(c1c(C(O)=O)[nH]c(C(O)=O)c1)=O
InChIKey	InChI=1S/C7H5NO6/c9-5(10)2-1-3(6(11)12)8-4(2)7(13)14/h1,8H,(H,9,10)(H,11,12)(H,13,14)
InChI	UGSAVTSXHXRENH-UHFFFAOYSA-N

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Pyrrole-2,3,5-tricarboxylicacid