Nombre: 7-methoxy-isothiochroman-4-one-3-carboxylic acid methyl ester
SMILES:
COC(=O)C1SCc2cc(OC)ccc2C1=OMolecular Processing
Molecular formula
C12H12O4S
Molecular weight
252.29
Exact mass
252.0456
XLogP
1.67
TPSA
52.6
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
17
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
64.42
Supplementary Information
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