CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cn4)cc(OC4CCOCC4)c3[nH]2)S1
SMILES: CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cn4)cc(OC4CCOCC4)c3[nH]2)S1

Molecular Processing

Molecular formula
C25H28N4O6S2
Molecular weight
544.66
Exact mass
544.145
XLogP
3.31
TPSA
131.97
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
8
Heavy atoms
37
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
141.66

Supplementary Information

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