Name: 1-Bromo-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(Br)c2cc(Oc3ccc(F)cc3)ccc2c1OMolecular Processing
Molecular formula
C20H17BrFNO4
Molecular weight
434.26
Exact mass
433.0325
XLogP
5.59
TPSA
68.65
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
27
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
0.2
Molar refractivity
102.77
Supplementary Information
Details werden geladen…
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