Name: 2-[3,4-bis(methyloxy)phenyl]-4-(methyloxy)-3-oxobutanenitrile
SMILES:
COCC(=O)C(C#N)c1ccc(OC)c(OC)c1Molecular Processing
Molecular formula
C13H15NO4
Molecular weight
249.27
Exact mass
249.1001
XLogP
1.53
TPSA
68.55
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
18
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.385
Molar refractivity
64.78
Supplementary Information
Details werden geladen…
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