Nombre: 8-chloro-7-prop-2-enyl-3-(4,4,4-trifluorobutyl)purine-2,6-dione
SMILES:
C=CCN1C2=C(N=C1Cl)N(C(=O)NC2=O)CCCC(F)(F)FMolecular Processing
Molecular formula
C12H12ClF3N4O2
Molecular weight
336.7
Exact mass
336.0601
XLogP
2.07
TPSA
72.68
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
22
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.417
Molar refractivity
75.11
Supplementary Information
InChIKey: ZXVBJNLBSNPDQP-UHFFFAOYSA-N
Sinónimos
8-chloro-7-(2-propen-1-yl)-3-(4,4,4-trifluorobutyl)-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL835813
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