Nombre: 5-[(2,6-difluoro-4-nitrophenyl)-[1,2,4]triazol-1-yl-methyl]-3,3-dimethyl-3H-isobenzofuran-1-one
SMILES:
CC1(C)OC(=O)c2ccc(C(c3c(F)cc([N+](=O)[O-])cc3F)n3cncn3)cc21Molecular Processing
Molecular formula
C19H14F2N4O4
Molecular weight
400.34
Exact mass
400.0983
XLogP
3.51
TPSA
100.15
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
29
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.211
Molar refractivity
95.16
Supplementary Information
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