Name: 1-(4-cyano-5-methyl-4-[(2,5-dibromo)-3-thienyl]hexyl)-4-[2-(3-cyanophenoxy) ethyl] piperazine
SMILES:
CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1cc(Br)sc1BrMolecular Processing
Molecular formula
C25H30Br2N4OS
Molecular weight
594.42
Exact mass
592.0507
XLogP
6.04
TPSA
63.29
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
33
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.52
Molar refractivity
140.61
Supplementary Information
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