SMILES:
O=CC1=C[C@H]2CC(=O)O[C@H]2C1Molecular Processing
Molecular formula
C8H8O3
Molecular weight
152.15
Exact mass
152.0473
XLogP
0.45
TPSA
43.37
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
11
Rings
2
Aromatic rings
0
Saturated rings
1
Aliphatic rings
2
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
36.75
Supplementary Information
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