SMILES:
COc1cc(C=O)cc2c1OCO2Molecular Processing
Molecular formula
C9H8O4
Molecular weight
180.16
Exact mass
180.0423
XLogP
1.24
TPSA
44.76
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
13
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
44.5
Supplementary Information
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