CCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
SMILES: CCCc1c(OCCCSc2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O

Molecular Processing

Molecular formula
C22H24N2O5S
Molecular weight
428.51
Exact mass
428.1406
XLogP
4.68
TPSA
112.51
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
30
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.318
Molar refractivity
116

Supplementary Information

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