SMILES:
CCCc1c(OCCCS(=O)c2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1OMolecular Processing
Molecular formula
C22H24N2O6S
Molecular weight
444.51
Exact mass
444.1355
XLogP
3.7
TPSA
129.58
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
31
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.318
Molar refractivity
116.55
Supplementary Information
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