Name: 1-cyano-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(C#N)c2cc(Oc3ccc(F)cc3)ccc2c1OMolecular Processing
Molecular formula
C21H17FN2O4
Molecular weight
380.38
Exact mass
380.1172
XLogP
4.7
TPSA
92.44
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
28
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
0.19
Molar refractivity
99.79
Supplementary Information
Details werden geladen…
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