Name: 7-bromo-isoquinoline-5-sulfonic acid (2-amino-ethyl)-amide carbamic acid t-butyl ester
SMILES:
CC(C)(C)OC(N)=O.NCCNS(=O)(=O)c1cc(Br)cc2cnccc12Molecular Processing
Molecular formula
C16H23BrN4O4S
Molecular weight
447.36
Exact mass
446.0623
XLogP
2.11
TPSA
137.4
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
26
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
2
Fraction Csp3
0.375
Molar refractivity
104.11
Supplementary Information
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