Compound 15
  CheckMol                        TMF02:r0:m0
MF=C6H9N3O3 MW=171.16
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.4708   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    1.9539   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.5179   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.3541   -2.0010   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.1883   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7194   -2.6013   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7425   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -1.4831   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.0255   -4.0608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.9774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -2.7190   -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
  5  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  9 02  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

2D Structure

Metronidazole

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Chemical Name - Metronidazole
Mol Weight - 171.155
Smiles - Cc(n1CCO)ncc1[N+]([O-])=O

Property Name	Property Value
Mol Name	Metronidazole
Molweight	171.155
Monoisotopic Mass	171.064392
Clogp	-1.0549
Clogs	-0.205
H Acceptors	6
H Donors	1
Total Surface Area	131.02
Relative Psa	0.46833
Polar Surface Area	83.87
Druglikeness	0.96951
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.50585
Molecular Complexity	0.70078
Fragments	1
Non H Atoms	12
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	5
Aromatic Nitrogens	2
Acidic Oxygens	1
Smiles	Cc(n1CCO)ncc1[N+]([O-])=O
InChIKey	InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChI	VAOCPAMSLUNLGC-UHFFFAOYSA-N

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1 — Metronidazole | 2 — Metronidazole