Name: 1-cyano-4-hydroxy-7-phenylsulfanyl-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(C#N)c2cc(Sc3ccccc3)ccc2c1OMolecular Processing
Molecular formula
C21H18N2O3S
Molecular weight
378.45
Exact mass
378.1038
XLogP
4.92
TPSA
83.21
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
27
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
0.19
Molar refractivity
103.88
Supplementary Information
Details werden geladen…
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