Name: 1-bromo-6-(4-chloro-2,6-dimethyl-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(Br)c2ccc(Oc3c(C)cc(Cl)cc3C)cc2c1OMolecular Processing
Molecular formula
C22H21BrClNO4
Molecular weight
478.77
Exact mass
477.0342
XLogP
6.72
TPSA
68.65
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
29
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
0.273
Molar refractivity
117.3
Supplementary Information
Details werden geladen…
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