Name: 1-bromo-4-hydroxy-6-(4-propoxy-phenoxy)-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(Br)c2ccc(Oc3ccc(OCCC)cc3)cc2c1OMolecular Processing
Molecular formula
C23H24BrNO5
Molecular weight
474.35
Exact mass
473.0838
XLogP
6.24
TPSA
77.88
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
30
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.304
Molar refractivity
118.6
Supplementary Information
Details werden geladen…
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