Name: methyl 2-{[6-(2-cyanophenyl)pyridin-3-yl]methyl}-3-oxoheptanoate
SMILES:
CCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)nc1)C(=O)OCMolecular Processing
Molecular formula
C21H22N2O3
Molecular weight
350.42
Exact mass
350.163
XLogP
3.71
TPSA
80.05
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
8
Heavy atoms
26
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
98.13
Supplementary Information
Details werden geladen…
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