Compound 258
  CheckMol                        TMF02:r0:m0
MF=C6H9N3O2 MW=155.16
 11 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    0.7605   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.0238   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.7843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.4735   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2596   -2.2103   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8739   -2.2222   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2477   -3.7076   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8620   -3.7194   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5430   -4.4562   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.5595   -1.5210   -0.0000 N   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
  9 10 01  0  1  0  0
M  END

2D Structure

Cupferron

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Chemical Name - Cupferron
Mol Weight - 138.126
Smiles - ON(c1ccccc1)N=O.N

Property Name	Property Value
Mol Name	Cupferron
Molweight	138.126
Monoisotopic Mass	138.042928
Clogp	1.7566
Clogs	-2.107
H Acceptors	4
H Donors	1
Total Surface Area	107.71
Relative Psa	0.38251
Polar Surface Area	52.9
Druglikeness	-1.3453
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.7
Molecular Flexibility	0.4753
Molecular Complexity	0.55452
Fragments	2
Non H Atoms	10
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Symmetric Atoms	2
Smiles	ON(c1ccccc1)N=O.N
InChIKey	InChI=1S/C6H6N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5,10H;1H3
InChI	NJVHCUNZAMFQNA-UHFFFAOYSA-N

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1 — Cupferron | 2 — Cupferron