COCSC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(CBr)N1CCOCC1
SMILES: COCSC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(CBr)N1CCOCC1

Molecular Processing

Molecular formula
C28H31BrN4O9S
Molecular weight
679.55
Exact mass
678.0995
XLogP
2.65
TPSA
149.78
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
14
Heavy atoms
43
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
15
Covalent units
1
Fraction Csp3
0.393
Molar refractivity
160.07

Supplementary Information

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