이름: (2S, 4S)-2-carbamoyl-1-(2-hydroxyethyl)-4-(4-methoxybenzylthio)-1-methylpyrrolidinium fluorosulfonate
SMILES:
COc1ccc(CS[C@H]2C[C@@H](C(N)=O)[N+](C)(CCO)C2)cc1.O=S(=O)([O-])FMolecular Processing
Molecular formula
C16H25FN2O6S2
Molecular weight
424.52
Exact mass
424.1138
XLogP
0.41
TPSA
129.75
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
27
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
3
Undefined stereo
1
Formal charge
0
Heteroatoms
11
Covalent units
2
Fraction Csp3
0.562
Molar refractivity
99.49
Supplementary Information
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