Name: 2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
SMILES:
COc1ccc(C(C#N)C(C)=O)c(Cl)c1Molecular Processing
Molecular formula
C11H10ClNO2
Molecular weight
223.66
Exact mass
223.04
XLogP
2.54
TPSA
50.09
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
15
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.273
Molar refractivity
57.04
Supplementary Information
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