名称: 3-bromomethyl-7-(2,2-dimethyl-propionyloxy)-4-phenyl-isothiazolo[4,5-c]pyridine-6-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(-c2ccccc2)c2c(CBr)nsc2c1OC(=O)C(C)(C)CMolecular Processing
Molecular formula
C23H25BrN2O4S
Molecular weight
505.43
Exact mass
504.0718
XLogP
6.16
TPSA
78.38
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
31
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.391
Molar refractivity
125.76
Supplementary Information
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