이름: compound IV
SMILES:
CC(C)(C)OC(=O)C1=C(CBr)C(Br)S(=O)[C@@H]2C(NC=O)C(=O)N12Molecular Processing
Molecular formula
C13H16Br2N2O5S
Molecular weight
472.16
Exact mass
469.9147
XLogP
0.74
TPSA
92.78
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
23
Rings
2
Aromatic rings
0
Saturated rings
1
Aliphatic rings
2
Stereo centers
4
Undefined stereo
3
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.615
Molar refractivity
91.14
Supplementary Information
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