N#Cc1ccc([N+](=O)[O-])c(Br)c1
Name: 3-bromo-4-nitro-benzonitrile
SMILES: N#Cc1ccc([N+](=O)[O-])c(Br)c1

Molecular Processing

Molecular formula
C7H3BrN2O2
Molecular weight
227.02
Exact mass
225.9378
XLogP
2.23
TPSA
66.93
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0
Molar refractivity
45.51

Supplementary Information

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