이름: (E)-3-[1-(4-bromo-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester
SMILES:
CC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(Br)cc2)c1Molecular Processing
Molecular formula
C17H18BrNO4S
Molecular weight
412.31
Exact mass
411.014
XLogP
3.84
TPSA
65.37
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
24
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.235
Molar refractivity
96.04
Supplementary Information
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