名称: 2-{4-[3-Cyclopentyl-4-(2,2-dimethyl-6-oxo-6H-[1,3]dioxin-4-yl)-3-hydroxy-but-1-ynyl]-2-fluoro-5-methoxy-phenyl}-2-methyl-propionitrile
SMILES:
COc1cc(C(C)(C)C#N)c(F)cc1C#CC(O)(CC1=CC(=O)OC(C)(C)O1)C1CCCC1Molecular Processing
Molecular formula
C26H30FNO5
Molecular weight
455.53
Exact mass
455.2108
XLogP
4.49
TPSA
88.78
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
33
Rings
3
Aromatic rings
1
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.538
Molar refractivity
119.33
Supplementary Information
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