CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccc4c(c3)CCO4)C2SC1
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccc4c(c3)CCO4)C2SC1

Molecular Processing

Molecular formula
C20H20N2O8S
Molecular weight
448.45
Exact mass
448.094
XLogP
-0.04
TPSA
142.47
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
31
Rings
4
Aromatic rings
1
Saturated rings
1
Aliphatic rings
3
Stereo centers
3
Undefined stereo
3
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
106.92

Supplementary Information

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