이름: 2-(2-benzo[1,3]dioxol-5-yl-1-bromo-2-oxo-ethyl)-6-methyl-pyridinium bromide
SMILES:
Cc1cccc(C(Br)C(=O)c2ccc3c(c2)OCO3)[nH+]1.[Br-]Molecular Processing
Molecular formula
C15H13Br2NO3
Molecular weight
415.08
Exact mass
412.9262
XLogP
-0.14
TPSA
49.67
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
21
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
6
Covalent units
2
Fraction Csp3
0.2
Molar refractivity
76.3
Supplementary Information
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