SMILES:
COC(=O)C1CC1CC#CCOMolecular Processing
Molecular formula
C9H12O3
Molecular weight
168.19
Exact mass
168.0786
XLogP
0.18
TPSA
46.53
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
12
Rings
1
Aromatic rings
0
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.667
Molar refractivity
43.09
Supplementary Information
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