SMILES:
CC(=O)c1cc(C(C)=O)c(OCCCCC#N)cc1OMolecular Processing
Molecular formula
C15H17NO4
Molecular weight
275.3
Exact mass
275.1158
XLogP
2.87
TPSA
87.39
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
20
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
73.07
Supplementary Information
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