Name: 1-cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carboxylic acid methyl ester
SMILES:
COC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1OMolecular Processing
Molecular formula
C18H12N2O4
Molecular weight
320.3
Exact mass
320.0797
XLogP
3.39
TPSA
92.44
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
24
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.056
Molar refractivity
85.98
Supplementary Information
Details werden geladen…
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