Name: diene
SMILES:
C=CCC(CC=C)c1ccc2c(c1)OCO2Molecular Processing
Molecular formula
C14H16O2
Molecular weight
216.28
Exact mass
216.115
XLogP
3.65
TPSA
18.46
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
5
Heavy atoms
16
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
2
Covalent units
1
Fraction Csp3
0.286
Molar refractivity
64.93
Supplementary Information
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