COC(=O)CSC(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
Name: [2-nitro-1-(4-nitrophenyl)-ethylsulfanyl]-acetic acid methyl ester
SMILES: COC(=O)CSC(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1

Molecular Processing

Molecular formula
C11H12N2O6S
Molecular weight
300.29
Exact mass
300.0416
XLogP
1.82
TPSA
112.58
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
20
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.364
Molar refractivity
72.17

Supplementary Information

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