이름: acetic acid (1RS,3RS,4RS)-3-(3,4-dimethoxyphenyl)-4-nitrocyclohexyl ester
SMILES:
COc1ccc(C2CC(OC(C)=O)CCC2[N+](=O)[O-])cc1OCMolecular Processing
Molecular formula
C16H21NO6
Molecular weight
323.35
Exact mass
323.1369
XLogP
2.55
TPSA
87.9
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
23
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
3
Undefined stereo
3
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.562
Molar refractivity
82.47
Supplementary Information
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