Nom: Compound 55
SMILES:
CC(C)NC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(Cl)c(C(F)(F)F)c1Molecular Processing
Molecular formula
C20H20ClF3N6O
Molecular weight
452.87
Exact mass
452.1339
XLogP
3.95
TPSA
105.82
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
31
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.3
Molar refractivity
111.81
Supplementary Information
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