이름: 3,4-difluoro-2-{2-fluoro-4-[4-(tetrahydro-2H-pyran-2-yloxy)-1-butynyl]anilino}benzoic acid
SMILES:
O=C(O)c1ccc(F)c(F)c1Nc1ccc(C#CCCOC2CCCCO2)cc1FMolecular Processing
Molecular formula
C22H20F3NO4
Molecular weight
419.4
Exact mass
419.1344
XLogP
4.83
TPSA
67.79
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
30
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
0.318
Molar refractivity
104.04
Supplementary Information
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