Name: 4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-2-methyl-5-oxo-7-propyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
SMILES:
CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(Br)c(O)c(OCC)c1Molecular Processing
Molecular formula
C22H25BrN2O3
Molecular weight
445.36
Exact mass
444.1049
XLogP
5.07
TPSA
82.35
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
28
Rings
3
Aromatic rings
1
Saturated rings
0
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.455
Molar refractivity
110.83
Supplementary Information
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