Name: 1-cyano-4-hydroxy-6-(4-propoxy-phenoxy)-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc(OCCC)cc3)cc2c1OMolecular Processing
Molecular formula
C24H24N2O5
Molecular weight
420.47
Exact mass
420.1685
XLogP
5.35
TPSA
101.67
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
31
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
0.292
Molar refractivity
115.62
Supplementary Information
Details werden geladen…
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