Name: 6-(4-Chloro-2,6-dimethyl-phenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(C#N)c2ccc(Oc3c(C)cc(Cl)cc3C)cc2c1OMolecular Processing
Molecular formula
C23H21ClN2O4
Molecular weight
424.88
Exact mass
424.119
XLogP
5.83
TPSA
92.44
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
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
0.261
Molar refractivity
114.31
Supplementary Information
Details werden geladen…
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