이름: product
SMILES:
COCCOCOc1c(C#N)ccc(C(Br)C(=O)O)c1OCOCCOCMolecular Processing
Molecular formula
C17H22BrNO8
Molecular weight
448.27
Exact mass
447.0529
XLogP
2.08
TPSA
116.47
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
14
Heavy atoms
27
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.529
Molar refractivity
97.11
Supplementary Information
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