SMILES:
C#CCCC(C(=O)O)C(O)c1ccccc1Molecular Processing
Molecular formula
C13H14O3
Molecular weight
218.25
Exact mass
218.0943
XLogP
1.83
TPSA
57.53
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
5
Heavy atoms
16
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.308
Molar refractivity
60.59
Supplementary Information
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